2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid

C19H21Cl2N7O3S — CID 24782995

IUPAC2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2CCCN(c3nc(-c4ncnn4C)c(C(=O)O)s3)CC2)c(Cl)c1Cl
InChIInChI=1S/C19H21Cl2N7O3S/c1-9-11(20)12(21)13(24-9)17(29)25-10-4-3-6-28(7-5-10)19-26-14(15(32-19)18(30)31)16-22-8-23-27(16)2/h8,10,24H,3-7H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyPCVZYVKYZPAYQK-UHFFFAOYSA-N
MW498.40 g/mol
LogP3.37
Rot. Bonds5

About 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid

2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 24782995) has the molecular formula C19H21Cl2N7O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID24782995
Molecular FormulaC19H21Cl2N7O3S
Molecular Weight498.40 g/mol
Exact Mass497.08
IUPAC Name2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2CCCN(c3nc(-c4ncnn4C)c(C(=O)O)s3)CC2)c(Cl)c1Cl
InChIInChI=1S/C19H21Cl2N7O3S/c1-9-11(20)12(21)13(24-9)17(29)25-10-4-3-6-28(7-5-10)19-26-14(15(32-19)18(30)31)16-22-8-23-27(16)2/h8,10,24H,3-7H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyPCVZYVKYZPAYQK-UHFFFAOYSA-N
XLogP3.37
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid (CID 24782995) is 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)NC2CCCN(c3nc(-c4ncnn4C)c(C(=O)O)s3)CC2)c(Cl)c1Cl.
What is the InChIKey of 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is PCVZYVKYZPAYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N7O3S/c1-9-11(20)12(21)13(24-9)17(29)25-10-4-3-6-28(7-5-10)19-26-14(15(32-19)18(30)31)16-22-8-23-27(16)2/h8,10,24H,3-7H2,1-2H3,(H,25,29)(H,30,31).
What are the key properties of 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid?
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 498.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azepan-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 24782995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).