3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide

C17H21ClN4O3S — CID 138046554

IUPAC3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NC2(CO)CCN(C(=O)c3nc[nH]c3C)CC2)c1Cl
InChIInChI=1S/C17H21ClN4O3S/c1-10-7-26-14(12(10)18)15(24)21-17(8-23)3-5-22(6-4-17)16(25)13-11(2)19-9-20-13/h7,9,23H,3-6,8H2,1-2H3,(H,19,20)(H,21,24)
InChIKeyGZUQALJRUFRAIY-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.14
Rot. Bonds4

About 3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide

3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide (PubChem CID 138046554) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide
PubChem CID138046554
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NC2(CO)CCN(C(=O)c3nc[nH]c3C)CC2)c1Cl
InChIInChI=1S/C17H21ClN4O3S/c1-10-7-26-14(12(10)18)15(24)21-17(8-23)3-5-22(6-4-17)16(25)13-11(2)19-9-20-13/h7,9,23H,3-6,8H2,1-2H3,(H,19,20)(H,21,24)
InChIKeyGZUQALJRUFRAIY-UHFFFAOYSA-N
XLogP2.14
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide (CID 138046554) is 3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide is Cc1csc(C(=O)NC2(CO)CCN(C(=O)c3nc[nH]c3C)CC2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide?
The InChIKey is GZUQALJRUFRAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-10-7-26-14(12(10)18)15(24)21-17(8-23)3-5-22(6-4-17)16(25)13-11(2)19-9-20-13/h7,9,23H,3-6,8H2,1-2H3,(H,19,20)(H,21,24).
What are the key properties of 3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide?
3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide has a molecular weight of 396.90 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(hydroxymethyl)-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 138046554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).