2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide

C26H26BrN5O2S — CID 67448076

IUPAC2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-c2sc(Br)nc2C(=O)N(CCNC(=O)c2nn(C)c3ccccc23)CC2CC2)cc1
InChIInChI=1S/C26H26BrN5O2S/c1-16-7-11-18(12-8-16)23-22(29-26(27)35-23)25(34)32(15-17-9-10-17)14-13-28-24(33)21-19-5-3-4-6-20(19)31(2)30-21/h3-8,11-12,17H,9-10,13-15H2,1-2H3,(H,28,33)
InChIKeyRKWWULYALIHFJG-UHFFFAOYSA-N
MW552.50 g/mol
LogP5.05
Rot. Bonds8

About 2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide

2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 67448076) has the molecular formula C26H26BrN5O2S and a molecular weight of 552.50 g/mol. Its IUPAC name is 2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID67448076
Molecular FormulaC26H26BrN5O2S
Molecular Weight552.50 g/mol
Exact Mass551.10
IUPAC Name2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-c2sc(Br)nc2C(=O)N(CCNC(=O)c2nn(C)c3ccccc23)CC2CC2)cc1
InChIInChI=1S/C26H26BrN5O2S/c1-16-7-11-18(12-8-16)23-22(29-26(27)35-23)25(34)32(15-17-9-10-17)14-13-28-24(33)21-19-5-3-4-6-20(19)31(2)30-21/h3-8,11-12,17H,9-10,13-15H2,1-2H3,(H,28,33)
InChIKeyRKWWULYALIHFJG-UHFFFAOYSA-N
XLogP5.05
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide (CID 67448076) is 2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide is Cc1ccc(-c2sc(Br)nc2C(=O)N(CCNC(=O)c2nn(C)c3ccccc23)CC2CC2)cc1.
What is the InChIKey of 2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RKWWULYALIHFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O2S/c1-16-7-11-18(12-8-16)23-22(29-26(27)35-23)25(34)32(15-17-9-10-17)14-13-28-24(33)21-19-5-3-4-6-20(19)31(2)30-21/h3-8,11-12,17H,9-10,13-15H2,1-2H3,(H,28,33).
What are the key properties of 2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 552.50 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(cyclopropylmethyl)-N-[2-[(1-methylindazole-3-carbonyl)amino]ethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67448076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).