N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide

C17H24N4OS — CID 95216579

IUPACN-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide
SMILESCC(C)n1ccnc1CN1CC[C@H](CNC(=O)c2ccsc2)C1
InChIInChI=1S/C17H24N4OS/c1-13(2)21-7-5-18-16(21)11-20-6-3-14(10-20)9-19-17(22)15-4-8-23-12-15/h4-5,7-8,12-14H,3,6,9-11H2,1-2H3,(H,19,22)/t14-/m1/s1
InChIKeyXPNRLORLKUYMGQ-CQSZACIVSA-N
MW332.47 g/mol
LogP2.78
Rot. Bonds6

About N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide

N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide (PubChem CID 95216579) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide
PubChem CID95216579
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC NameN-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide
SMILESCC(C)n1ccnc1CN1CC[C@H](CNC(=O)c2ccsc2)C1
InChIInChI=1S/C17H24N4OS/c1-13(2)21-7-5-18-16(21)11-20-6-3-14(10-20)9-19-17(22)15-4-8-23-12-15/h4-5,7-8,12-14H,3,6,9-11H2,1-2H3,(H,19,22)/t14-/m1/s1
InChIKeyXPNRLORLKUYMGQ-CQSZACIVSA-N
XLogP2.78
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide (CID 95216579) is N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide is CC(C)n1ccnc1CN1CC[C@H](CNC(=O)c2ccsc2)C1.
What is the InChIKey of N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide?
The InChIKey is XPNRLORLKUYMGQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-13(2)21-7-5-18-16(21)11-20-6-3-14(10-20)9-19-17(22)15-4-8-23-12-15/h4-5,7-8,12-14H,3,6,9-11H2,1-2H3,(H,19,22)/t14-/m1/s1.
What are the key properties of N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide?
N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 95216579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).