2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C28H24N6OS3 — CID 3218870

IUPAC2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCc1sc2nc(Cc3ccccc3)n3c(SCC(=O)N(C)c4nc(-c5ccccc5)cs4)nnc3c2c1C
InChIInChI=1S/C28H24N6OS3/c1-17-18(2)38-26-24(17)25-31-32-28(34(25)22(30-26)14-19-10-6-4-7-11-19)37-16-23(35)33(3)27-29-21(15-36-27)20-12-8-5-9-13-20/h4-13,15H,14,16H2,1-3H3
InChIKeyGYLBVJYSEAZMSC-UHFFFAOYSA-N
MW556.74 g/mol
LogP6.43
Rot. Bonds7

About 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 3218870) has the molecular formula C28H24N6OS3 and a molecular weight of 556.74 g/mol. Its IUPAC name is 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID3218870
Molecular FormulaC28H24N6OS3
Molecular Weight556.74 g/mol
Exact Mass556.12
IUPAC Name2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCc1sc2nc(Cc3ccccc3)n3c(SCC(=O)N(C)c4nc(-c5ccccc5)cs4)nnc3c2c1C
InChIInChI=1S/C28H24N6OS3/c1-17-18(2)38-26-24(17)25-31-32-28(34(25)22(30-26)14-19-10-6-4-7-11-19)37-16-23(35)33(3)27-29-21(15-36-27)20-12-8-5-9-13-20/h4-13,15H,14,16H2,1-3H3
InChIKeyGYLBVJYSEAZMSC-UHFFFAOYSA-N
XLogP6.43
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 3218872
2-[(7-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 1135734
N-methyl-N-phenyl-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2642310
N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 1176281
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 135573895
2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 3218880
N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 861587
N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
CID 3203987
N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4819169
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4828424
N-(4-fluorophenyl)-N-methyl-2-[(5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide
CID 22587822
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 84603316

Frequently Asked Questions

What is the IUPAC name of 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 3218870) is 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is Cc1sc2nc(Cc3ccccc3)n3c(SCC(=O)N(C)c4nc(-c5ccccc5)cs4)nnc3c2c1C.
What is the InChIKey of 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is GYLBVJYSEAZMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6OS3/c1-17-18(2)38-26-24(17)25-31-32-28(34(25)22(30-26)14-19-10-6-4-7-11-19)37-16-23(35)33(3)27-29-21(15-36-27)20-12-8-5-9-13-20/h4-13,15H,14,16H2,1-3H3.
What are the key properties of 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 556.74 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3218870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).