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

C23H27FN4O2S — CID 134156642

IUPAC5-(3-fluoro-4-methylphenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)N[C@H](c3nc(C)c(CO)s3)[C@@H]3CCCCN3)[nH]2)cc1F
InChIInChI=1S/C23H27FN4O2S/c1-13-6-7-15(11-16(13)24)17-8-9-19(27-17)22(30)28-21(18-5-3-4-10-25-18)23-26-14(2)20(12-29)31-23/h6-9,11,18,21,25,27,29H,3-5,10,12H2,1-2H3,(H,28,30)/t18-,21-/m0/s1
InChIKeyJWCHVYUGZGKZBT-RXVVDRJESA-N
MW442.56 g/mol
LogP4.00
Rot. Bonds6

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

5-(3-fluoro-4-methylphenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 134156642) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylphenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(3-fluoro-4-methylphenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID134156642
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name5-(3-fluoro-4-methylphenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)N[C@H](c3nc(C)c(CO)s3)[C@@H]3CCCCN3)[nH]2)cc1F
InChIInChI=1S/C23H27FN4O2S/c1-13-6-7-15(11-16(13)24)17-8-9-19(27-17)22(30)28-21(18-5-3-4-10-25-18)23-26-14(2)20(12-29)31-23/h6-9,11,18,21,25,27,29H,3-5,10,12H2,1-2H3,(H,28,30)/t18-,21-/m0/s1
InChIKeyJWCHVYUGZGKZBT-RXVVDRJESA-N
XLogP4.00
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-(3-fluoro-4-methylphenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylphenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-(3-fluoro-4-methylphenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide (CID 134156642) is 5-(3-fluoro-4-methylphenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-(3-fluoro-4-methylphenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-(3-fluoro-4-methylphenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide is Cc1ccc(-c2ccc(C(=O)N[C@H](c3nc(C)c(CO)s3)[C@@H]3CCCCN3)[nH]2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methylphenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is JWCHVYUGZGKZBT-RXVVDRJESA-N. The full InChI is InChI=1S/C23H27FN4O2S/c1-13-6-7-15(11-16(13)24)17-8-9-19(27-17)22(30)28-21(18-5-3-4-10-25-18)23-26-14(2)20(12-29)31-23/h6-9,11,18,21,25,27,29H,3-5,10,12H2,1-2H3,(H,28,30)/t18-,21-/m0/s1.
What are the key properties of 5-(3-fluoro-4-methylphenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide?
5-(3-fluoro-4-methylphenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylphenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134156642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).