5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide

C30H38ClN7O3S — CID 70665569

IUPAC5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide
SMILESC=C(N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)c1[nH]c2ccc(Cl)cc2c1C(=O)N(C)C)c1nc2c(s1)CN(C)CC2
InChIInChI=1S/C30H38ClN7O3S/c1-16(28-35-22-11-12-38(6)15-24(22)42-28)32-23-13-17(29(40)36(2)3)7-9-21(23)34-27(39)26-25(30(41)37(4)5)19-14-18(31)8-10-20(19)33-26/h8,10,14,17,21,23,32-33H,1,7,9,11-13,15H2,2-6H3,(H,34,39)/t17-,21-,23+/m0/s1
InChIKeyHMDSGGOGOLZNJQ-JWNTYJGQSA-N
MW612.20 g/mol
LogP3.58
Rot. Bonds7

About 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide

5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide (PubChem CID 70665569) has the molecular formula C30H38ClN7O3S and a molecular weight of 612.20 g/mol. Its IUPAC name is 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide.

Molecular Properties

Compound Name5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide
PubChem CID70665569
Molecular FormulaC30H38ClN7O3S
Molecular Weight612.20 g/mol
Exact Mass611.24
IUPAC Name5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide
SMILESC=C(N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)c1[nH]c2ccc(Cl)cc2c1C(=O)N(C)C)c1nc2c(s1)CN(C)CC2
InChIInChI=1S/C30H38ClN7O3S/c1-16(28-35-22-11-12-38(6)15-24(22)42-28)32-23-13-17(29(40)36(2)3)7-9-21(23)34-27(39)26-25(30(41)37(4)5)19-14-18(31)8-10-20(19)33-26/h8,10,14,17,21,23,32-33H,1,7,9,11-13,15H2,2-6H3,(H,34,39)/t17-,21-,23+/m0/s1
InChIKeyHMDSGGOGOLZNJQ-JWNTYJGQSA-N
XLogP3.58
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.20
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide?
The IUPAC name of 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide (CID 70665569) is 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide.
What is the SMILES notation for 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide?
The canonical SMILES for 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide is C=C(N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)c1[nH]c2ccc(Cl)cc2c1C(=O)N(C)C)c1nc2c(s1)CN(C)CC2.
What is the InChIKey of 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide?
The InChIKey is HMDSGGOGOLZNJQ-JWNTYJGQSA-N. The full InChI is InChI=1S/C30H38ClN7O3S/c1-16(28-35-22-11-12-38(6)15-24(22)42-28)32-23-13-17(29(40)36(2)3)7-9-21(23)34-27(39)26-25(30(41)37(4)5)19-14-18(31)8-10-20(19)33-26/h8,10,14,17,21,23,32-33H,1,7,9,11-13,15H2,2-6H3,(H,34,39)/t17-,21-,23+/m0/s1.
What are the key properties of 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide?
5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide has a molecular weight of 612.20 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethenylamino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide is sourced from PubChem (CID 70665569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).