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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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).