N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide

C22H24N6OS — CID 58801443

IUPACN-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide
SMILESCNc1nc2sc(-c3cccc(C(=O)NC4CCCCC4)c3)nc2c2c1ncn2C
InChIInChI=1S/C22H24N6OS/c1-23-19-16-18(28(2)12-24-16)17-22(27-19)30-21(26-17)14-8-6-7-13(11-14)20(29)25-15-9-4-3-5-10-15/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,23,27)(H,25,29)
InChIKeyJPTCULONIPHNBN-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.35
Rot. Bonds4

About N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide

N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide (PubChem CID 58801443) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide
PubChem CID58801443
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC NameN-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide
SMILESCNc1nc2sc(-c3cccc(C(=O)NC4CCCCC4)c3)nc2c2c1ncn2C
InChIInChI=1S/C22H24N6OS/c1-23-19-16-18(28(2)12-24-16)17-22(27-19)30-21(26-17)14-8-6-7-13(11-14)20(29)25-15-9-4-3-5-10-15/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,23,27)(H,25,29)
InChIKeyJPTCULONIPHNBN-UHFFFAOYSA-N
XLogP4.35
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide with MolForge

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Related Compounds

N-cyclopentyl-3-[2-(methylamino)-4-pyridinyl]benzamide
CID 123855665
4-methoxy-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 58801353
[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-cyclopropylcarbamate
CID 67526822
N-cyclooctyl-3-methylbenzamide
CID 966011
N-[5-(diethylamino)pentan-2-yl]-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 58712671
N-cyclopentyl-1-methylbenzimidazole-5-carboxamide
CID 90980622
2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide
CID 143229914
ethyl 3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoyl]amino]propanoate
CID 91356476
1-N-cyclohexyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050479
N-cyclopentyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973288
N-cyclopropyl-3-methylbenzimidazole-5-carboxamide
CID 110469101
3-(4,6-dimethylpyrimidin-2-yl)-N-[(3S)-oxolan-3-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide?
The IUPAC name of N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide (CID 58801443) is N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide.
What is the SMILES notation for N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide?
The canonical SMILES for N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide is CNc1nc2sc(-c3cccc(C(=O)NC4CCCCC4)c3)nc2c2c1ncn2C.
What is the InChIKey of N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide?
The InChIKey is JPTCULONIPHNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-23-19-16-18(28(2)12-24-16)17-22(27-19)30-21(26-17)14-8-6-7-13(11-14)20(29)25-15-9-4-3-5-10-15/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,23,27)(H,25,29).
What are the key properties of N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide?
N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide has a molecular weight of 420.54 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]benzamide is sourced from PubChem (CID 58801443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).