N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide

C26H26ClFN4OS — CID 67232836

IUPACN-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCN(C)c1nc(C(=O)N(CCc2c[nH]c3cc(F)c(Cl)cc23)CC2CC2)c(-c2ccccc2)s1
InChIInChI=1S/C26H26ClFN4OS/c1-31(2)26-30-23(24(34-26)17-6-4-3-5-7-17)25(33)32(15-16-8-9-16)11-10-18-14-29-22-13-21(28)20(27)12-19(18)22/h3-7,12-14,16,29H,8-11,15H2,1-2H3
InChIKeyVZSDUQUXONXQPY-UHFFFAOYSA-N
MW497.04 g/mol
LogP6.24
Rot. Bonds8

About N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide

N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 67232836) has the molecular formula C26H26ClFN4OS and a molecular weight of 497.04 g/mol. Its IUPAC name is N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide
PubChem CID67232836
Molecular FormulaC26H26ClFN4OS
Molecular Weight497.04 g/mol
Exact Mass496.15
IUPAC NameN-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCN(C)c1nc(C(=O)N(CCc2c[nH]c3cc(F)c(Cl)cc23)CC2CC2)c(-c2ccccc2)s1
InChIInChI=1S/C26H26ClFN4OS/c1-31(2)26-30-23(24(34-26)17-6-4-3-5-7-17)25(33)32(15-16-8-9-16)11-10-18-14-29-22-13-21(28)20(27)12-19(18)22/h3-7,12-14,16,29H,8-11,15H2,1-2H3
InChIKeyVZSDUQUXONXQPY-UHFFFAOYSA-N
XLogP6.24
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide (CID 67232836) is N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide is CN(C)c1nc(C(=O)N(CCc2c[nH]c3cc(F)c(Cl)cc23)CC2CC2)c(-c2ccccc2)s1.
What is the InChIKey of N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is VZSDUQUXONXQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4OS/c1-31(2)26-30-23(24(34-26)17-6-4-3-5-7-17)25(33)32(15-16-8-9-16)11-10-18-14-29-22-13-21(28)20(27)12-19(18)22/h3-7,12-14,16,29H,8-11,15H2,1-2H3.
What are the key properties of N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide?
N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 497.04 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67232836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).