2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid

C17H20Cl2N4O4S — CID 70868829

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(CO)c(C(=O)O)s3)C[C@@H]2C)c(Cl)c1Cl
InChIInChI=1S/C17H20Cl2N4O4S/c1-7-5-23(17-22-10(6-24)14(28-17)16(26)27)4-3-9(7)21-15(25)13-12(19)11(18)8(2)20-13/h7,9,20,24H,3-6H2,1-2H3,(H,21,25)(H,26,27)/t7-,9+/m0/s1
InChIKeyIGUWSAJEDJENIV-IONNQARKSA-N
MW447.34 g/mol
LogP2.92
Rot. Bonds5

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 70868829) has the molecular formula C17H20Cl2N4O4S and a molecular weight of 447.34 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID70868829
Molecular FormulaC17H20Cl2N4O4S
Molecular Weight447.34 g/mol
Exact Mass446.06
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(CO)c(C(=O)O)s3)C[C@@H]2C)c(Cl)c1Cl
InChIInChI=1S/C17H20Cl2N4O4S/c1-7-5-23(17-22-10(6-24)14(28-17)16(26)27)4-3-9(7)21-15(25)13-12(19)11(18)8(2)20-13/h7,9,20,24H,3-6H2,1-2H3,(H,21,25)(H,26,27)/t7-,9+/m0/s1
InChIKeyIGUWSAJEDJENIV-IONNQARKSA-N
XLogP2.92
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid (CID 70868829) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(CO)c(C(=O)O)s3)C[C@@H]2C)c(Cl)c1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is IGUWSAJEDJENIV-IONNQARKSA-N. The full InChI is InChI=1S/C17H20Cl2N4O4S/c1-7-5-23(17-22-10(6-24)14(28-17)16(26)27)4-3-9(7)21-15(25)13-12(19)11(18)8(2)20-13/h7,9,20,24H,3-6H2,1-2H3,(H,21,25)(H,26,27)/t7-,9+/m0/s1.
What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 447.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70868829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).