N-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide

C21H23ClN4O2S2 — CID 25130495

IUPACN-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc(Cl)cc1Nc1nc2c(s1)CCCc1nc(NC(=O)C(C)(C)C)sc1-2
InChIInChI=1S/C21H23ClN4O2S2/c1-21(2,3)18(27)26-20-23-12-6-5-7-15-16(17(12)30-20)25-19(29-15)24-13-10-11(22)8-9-14(13)28-4/h8-10H,5-7H2,1-4H3,(H,24,25)(H,23,26,27)
InChIKeyJNKRLLOIKZMSCK-UHFFFAOYSA-N
MW463.03 g/mol
LogP6.15
Rot. Bonds4

About N-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide

N-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide (PubChem CID 25130495) has the molecular formula C21H23ClN4O2S2 and a molecular weight of 463.03 g/mol. Its IUPAC name is N-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide
PubChem CID25130495
Molecular FormulaC21H23ClN4O2S2
Molecular Weight463.03 g/mol
Exact Mass462.10
IUPAC NameN-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc(Cl)cc1Nc1nc2c(s1)CCCc1nc(NC(=O)C(C)(C)C)sc1-2
InChIInChI=1S/C21H23ClN4O2S2/c1-21(2,3)18(27)26-20-23-12-6-5-7-15-16(17(12)30-20)25-19(29-15)24-13-10-11(22)8-9-14(13)28-4/h8-10H,5-7H2,1-4H3,(H,24,25)(H,23,26,27)
InChIKeyJNKRLLOIKZMSCK-UHFFFAOYSA-N
XLogP6.15
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.03
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

N-(2-((2-methoxyphenyl)amino)-4'-methyl-[4,5'-bithiazol]-2'-yl)acetamide
CID 1117189
CFTR corrector 12
CID 11958611
N-{2-[(2-ethoxyphenyl)amino]-4'-methyl-4,5'-bi-1,3-thiazol-2'-yl}propanamide
CID 1144665
N~2~-(5-chloro-2-methoxyphenyl)-4'-methyl-4,5'-bi-1,3-thiazole-2,2'-diamine
CID 1144668
ST075396
CID 1144671
N-[5-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 11958501
N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 44450281
N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide
CID 11958449
N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 11958453
N-[5-[2-(2-methoxyanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]-2-methylpentanamide
CID 11958458
N-[5-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide
CID 11958459
N-[5-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide
CID 11958460

Frequently Asked Questions

What is the IUPAC name of N-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide (CID 25130495) is N-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide is COc1ccc(Cl)cc1Nc1nc2c(s1)CCCc1nc(NC(=O)C(C)(C)C)sc1-2.
What is the InChIKey of N-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide?
The InChIKey is JNKRLLOIKZMSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S2/c1-21(2,3)18(27)26-20-23-12-6-5-7-15-16(17(12)30-20)25-19(29-15)24-13-10-11(22)8-9-14(13)28-4/h8-10H,5-7H2,1-4H3,(H,24,25)(H,23,26,27).
What are the key properties of N-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide?
N-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide has a molecular weight of 463.03 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 25130495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).