5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide

C22H25ClN4O2S — CID 71510812

IUPAC5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide
SMILESCc1nc(C(NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)C2CCCCN2)sc1CO
InChIInChI=1S/C22H25ClN4O2S/c1-13-19(12-28)30-22(25-13)20(17-4-2-3-11-24-17)27-21(29)18-10-9-16(26-18)14-5-7-15(23)8-6-14/h5-10,17,20,24,26,28H,2-4,11-12H2,1H3,(H,27,29)
InChIKeyFITIBROTOQOZHT-UHFFFAOYSA-N
MW444.99 g/mol
LogP4.21
Rot. Bonds6

About 5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide

5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide (PubChem CID 71510812) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide
PubChem CID71510812
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide
SMILESCc1nc(C(NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)C2CCCCN2)sc1CO
InChIInChI=1S/C22H25ClN4O2S/c1-13-19(12-28)30-22(25-13)20(17-4-2-3-11-24-17)27-21(29)18-10-9-16(26-18)14-5-7-15(23)8-6-14/h5-10,17,20,24,26,28H,2-4,11-12H2,1H3,(H,27,29)
InChIKeyFITIBROTOQOZHT-UHFFFAOYSA-N
XLogP4.21
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide (CID 71510812) is 5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide is Cc1nc(C(NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)C2CCCCN2)sc1CO.
What is the InChIKey of 5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is FITIBROTOQOZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-13-19(12-28)30-22(25-13)20(17-4-2-3-11-24-17)27-21(29)18-10-9-16(26-18)14-5-7-15(23)8-6-14/h5-10,17,20,24,26,28H,2-4,11-12H2,1H3,(H,27,29).
What are the key properties of 5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide?
5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 444.99 g/mol, XLogP of 4.21, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-2-ylmethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 71510812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).