(decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine

C70H126F3N7O4S2 — CID 159350744

IUPAC(decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine
SMILESCCCCCCCCCCN(CCCCCCCCCC)CCCCCCCCCC.CCCCCCCCCCNCS.CNC.COc1cc2c(cc1CCCCCCCCCC(=O)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C30H63N.C27H31F3N4O4S.C11H25NS.C2H7N/c1-4-7-10-13-16-19-22-25-28-31(29-26-23-20-17-14-11-8-5-2)30-27-24-21-18-15-12-9-6-3;1-34-21-16-22(37-2)17(10-8-6-4-3-5-7-9-11-24(35)36)14-20(21)31-25(34)33-26-32-19-13-12-18(15-23(19)39-26)38-27(28,29)30;1-2-3-4-5-6-7-8-9-10-12-11-13;1-3-2/h4-30H2,1-3H3;12-16H,3-11H2,1-2H3,(H,35,36)(H,31,32,33);12-13H,2-11H2,1H3;3H,1-2H3
InChIKeyLHHGFDFKJQTUBT-UHFFFAOYSA-N
MW1250.95 g/mol
LogP21.73
Rot. Bonds51

About (decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine

(decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine (PubChem CID 159350744) has the molecular formula C70H126F3N7O4S2 and a molecular weight of 1250.95 g/mol. Its IUPAC name is (decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine.

Molecular Properties

Compound Name(decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine
PubChem CID159350744
Molecular FormulaC70H126F3N7O4S2
Molecular Weight1250.95 g/mol
Exact Mass1249.93
IUPAC Name(decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine
SMILESCCCCCCCCCCN(CCCCCCCCCC)CCCCCCCCCC.CCCCCCCCCCNCS.CNC.COc1cc2c(cc1CCCCCCCCCC(=O)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C30H63N.C27H31F3N4O4S.C11H25NS.C2H7N/c1-4-7-10-13-16-19-22-25-28-31(29-26-23-20-17-14-11-8-5-2)30-27-24-21-18-15-12-9-6-3;1-34-21-16-22(37-2)17(10-8-6-4-3-5-7-9-11-24(35)36)14-20(21)31-25(34)33-26-32-19-13-12-18(15-23(19)39-26)38-27(28,29)30;1-2-3-4-5-6-7-8-9-10-12-11-13;1-3-2/h4-30H2,1-3H3;12-16H,3-11H2,1-2H3,(H,35,36)(H,31,32,33);12-13H,2-11H2,1H3;3H,1-2H3
InChIKeyLHHGFDFKJQTUBT-UHFFFAOYSA-N
XLogP21.73
TPSA125.80 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds51
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.95
LogP ≤ 521.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53356332
1-Isobutyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methylamide
CID 53356335
5-[4-[1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutoxy]pentan-2-one
CID 58397380
1-[1-Propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397382
4-(4-Hydroxycyclohexyl)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397392
1-Isopropyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimid azole-5-carboxylic acid
CID 58397397
4-Hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397399
5-(Dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397404
1-[6-Fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-hydroxypentan-1-one
CID 58397406
tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate
CID 58397407
4-Hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397413
6-Hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one
CID 58397416

Frequently Asked Questions

What is the IUPAC name of (decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine?
The IUPAC name of (decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine (CID 159350744) is (decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine.
What is the SMILES notation for (decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine?
The canonical SMILES for (decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine is CCCCCCCCCCN(CCCCCCCCCC)CCCCCCCCCC.CCCCCCCCCCNCS.CNC.COc1cc2c(cc1CCCCCCCCCC(=O)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.
What is the InChIKey of (decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine?
The InChIKey is LHHGFDFKJQTUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63N.C27H31F3N4O4S.C11H25NS.C2H7N/c1-4-7-10-13-16-19-22-25-28-31(29-26-23-20-17-14-11-8-5-2)30-27-24-21-18-15-12-9-6-3;1-34-21-16-22(37-2)17(10-8-6-4-3-5-7-9-11-24(35)36)14-20(21)31-25(34)33-26-32-19-13-12-18(15-23(19)39-26)38-27(28,29)30;1-2-3-4-5-6-7-8-9-10-12-11-13;1-3-2/h4-30H2,1-3H3;12-16H,3-11H2,1-2H3,(H,35,36)(H,31,32,33);12-13H,2-11H2,1H3;3H,1-2H3.
What are the key properties of (decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine?
(decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine has a molecular weight of 1250.95 g/mol, XLogP of 21.73, 51 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (decylamino)methanethiol;N,N-didecyldecan-1-amine;10-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid;N-methylmethanamine is sourced from PubChem (CID 159350744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).