N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide

C18H26N4OS — CID 100851865

IUPACN-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
SMILESCc1nc(-c2c[nH]c(C(=O)NC[C@H](C)N3CCC[C@@H](C)C3)c2)cs1
InChIInChI=1S/C18H26N4OS/c1-12-5-4-6-22(10-12)13(2)8-20-18(23)16-7-15(9-19-16)17-11-24-14(3)21-17/h7,9,11-13,19H,4-6,8,10H2,1-3H3,(H,20,23)/t12-,13+/m1/s1
InChIKeyJVHHKCHCXSJPKU-OLZOCXBDSA-N
MW346.50 g/mol
LogP3.30
Rot. Bonds5

About N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide

N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 100851865) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID100851865
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC NameN-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
SMILESCc1nc(-c2c[nH]c(C(=O)NC[C@H](C)N3CCC[C@@H](C)C3)c2)cs1
InChIInChI=1S/C18H26N4OS/c1-12-5-4-6-22(10-12)13(2)8-20-18(23)16-7-15(9-19-16)17-11-24-14(3)21-17/h7,9,11-13,19H,4-6,8,10H2,1-3H3,(H,20,23)/t12-,13+/m1/s1
InChIKeyJVHHKCHCXSJPKU-OLZOCXBDSA-N
XLogP3.30
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N4-benzyl-2-(3-pyridyl)-1,3-thiazole-4-carboxamide
CID 2824333
N-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 70984701
N-[(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
CID 155519544
N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}benzamide
CID 7119148
N-(2-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide
CID 9208822
N-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide
CID 9209264
N-(2,4-dimethylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide
CID 16296807
[4-Fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone
CID 42606220
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide
CID 46861589
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 46870403
N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide
CID 46870767
N-[2-({[(4-Chloro-1H-pyrrol-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 53317106

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide (CID 100851865) is N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide is Cc1nc(-c2c[nH]c(C(=O)NC[C@H](C)N3CCC[C@@H](C)C3)c2)cs1.
What is the InChIKey of N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is JVHHKCHCXSJPKU-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-12-5-4-6-22(10-12)13(2)8-20-18(23)16-7-15(9-19-16)17-11-24-14(3)21-17/h7,9,11-13,19H,4-6,8,10H2,1-3H3,(H,20,23)/t12-,13+/m1/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide?
N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 346.50 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 100851865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).