2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide

C26H27FN4OS — CID 67237014

IUPAC2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccccc1-c1sc(CN)nc1C(=O)N(CCC1=CN=C2CC=C(F)C=C12)CC1CC1
InChIInChI=1S/C26H27FN4OS/c1-16-4-2-3-5-20(16)25-24(30-23(13-28)33-25)26(32)31(15-17-6-7-17)11-10-18-14-29-22-9-8-19(27)12-21(18)22/h2-5,8,12,14,17H,6-7,9-11,13,15,28H2,1H3
InChIKeyFAJLPSAKIFQUBC-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.34
Rot. Bonds8

About 2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 67237014) has the molecular formula C26H27FN4OS and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID67237014
Molecular FormulaC26H27FN4OS
Molecular Weight462.59 g/mol
Exact Mass462.19
IUPAC Name2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccccc1-c1sc(CN)nc1C(=O)N(CCC1=CN=C2CC=C(F)C=C12)CC1CC1
InChIInChI=1S/C26H27FN4OS/c1-16-4-2-3-5-20(16)25-24(30-23(13-28)33-25)26(32)31(15-17-6-7-17)11-10-18-14-29-22-9-8-19(27)12-21(18)22/h2-5,8,12,14,17H,6-7,9-11,13,15,28H2,1H3
InChIKeyFAJLPSAKIFQUBC-UHFFFAOYSA-N
XLogP5.34
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide (CID 67237014) is 2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide is Cc1ccccc1-c1sc(CN)nc1C(=O)N(CCC1=CN=C2CC=C(F)C=C12)CC1CC1.
What is the InChIKey of 2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is FAJLPSAKIFQUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4OS/c1-16-4-2-3-5-20(16)25-24(30-23(13-28)33-25)26(32)31(15-17-6-7-17)11-10-18-14-29-22-9-8-19(27)12-21(18)22/h2-5,8,12,14,17H,6-7,9-11,13,15,28H2,1H3.
What are the key properties of 2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(cyclopropylmethyl)-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]-5-(2-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67237014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).