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

C26H25ClF2N4OS — CID 67231616

IUPACN-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)c1nc(C(=O)N(CCc2c[nH]c3cc(F)c(Cl)cc23)CC2CC2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H25ClF2N4OS/c1-32(2)26-31-23(24(35-26)16-5-7-18(28)8-6-16)25(34)33(14-15-3-4-15)10-9-17-13-30-22-12-21(29)20(27)11-19(17)22/h5-8,11-13,15,30H,3-4,9-10,14H2,1-2H3
InChIKeyBKEMHBBFNQUEOP-UHFFFAOYSA-N
MW515.03 g/mol
LogP6.38
Rot. Bonds8

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

N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 67231616) has the molecular formula C26H25ClF2N4OS and a molecular weight of 515.03 g/mol. Its IUPAC name is N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID67231616
Molecular FormulaC26H25ClF2N4OS
Molecular Weight515.03 g/mol
Exact Mass514.14
IUPAC NameN-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)c1nc(C(=O)N(CCc2c[nH]c3cc(F)c(Cl)cc23)CC2CC2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H25ClF2N4OS/c1-32(2)26-31-23(24(35-26)16-5-7-18(28)8-6-16)25(34)33(14-15-3-4-15)10-9-17-13-30-22-12-21(29)20(27)11-19(17)22/h5-8,11-13,15,30H,3-4,9-10,14H2,1-2H3
InChIKeyBKEMHBBFNQUEOP-UHFFFAOYSA-N
XLogP6.38
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 56.38
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-(4-fluorophenyl)-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-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 67231616) is N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is CN(C)c1nc(C(=O)N(CCc2c[nH]c3cc(F)c(Cl)cc23)CC2CC2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is BKEMHBBFNQUEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4OS/c1-32(2)26-31-23(24(35-26)16-5-7-18(28)8-6-16)25(34)33(14-15-3-4-15)10-9-17-13-30-22-12-21(29)20(27)11-19(17)22/h5-8,11-13,15,30H,3-4,9-10,14H2,1-2H3.
What are the key properties of N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-2-(dimethylamino)-5-(4-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 515.03 g/mol, XLogP of 6.38, 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-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67231616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).