4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide

C15H19ClN4O2 — CID 129487218

IUPAC4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)c1cc(Cl)c[nH]1)C1CCOCC1
InChIInChI=1S/C15H19ClN4O2/c1-20-5-4-17-14(20)13(10-2-6-22-7-3-10)19-15(21)12-8-11(16)9-18-12/h4-5,8-10,13,18H,2-3,6-7H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyVXSJUBSZEVZQOA-ZDUSSCGKSA-N
MW322.80 g/mol
LogP2.30
Rot. Bonds4

About 4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide

4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 129487218) has the molecular formula C15H19ClN4O2 and a molecular weight of 322.80 g/mol. Its IUPAC name is 4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID129487218
Molecular FormulaC15H19ClN4O2
Molecular Weight322.80 g/mol
Exact Mass322.12
IUPAC Name4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)c1cc(Cl)c[nH]1)C1CCOCC1
InChIInChI=1S/C15H19ClN4O2/c1-20-5-4-17-14(20)13(10-2-6-22-7-3-10)19-15(21)12-8-11(16)9-18-12/h4-5,8-10,13,18H,2-3,6-7H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyVXSJUBSZEVZQOA-ZDUSSCGKSA-N
XLogP2.30
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyridine-4-carboxamide
CID 129487211
5-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyrazine-2-carboxamide
CID 128988052
2-methyl-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]propanamide
CID 129487092
4-ethyl-N-[(R)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyridine-2-carboxamide
CID 129487085
6-methyl-N-[(R)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyridine-2-carboxamide
CID 129487208
N-[(R)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]quinoxaline-2-carboxamide
CID 129487226
6-methoxy-N-[(R)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyridazine-3-carboxamide
CID 129487026
1-ethyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyrazole-4-carboxamide
CID 154736963
N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 128988058
2-fluoro-4-methoxy-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzamide
CID 129351793
1-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide
CID 154736699
3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide
CID 128988071

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide (CID 129487218) is 4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide is Cn1ccnc1[C@@H](NC(=O)c1cc(Cl)c[nH]1)C1CCOCC1.
What is the InChIKey of 4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is VXSJUBSZEVZQOA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19ClN4O2/c1-20-5-4-17-14(20)13(10-2-6-22-7-3-10)19-15(21)12-8-11(16)9-18-12/h4-5,8-10,13,18H,2-3,6-7H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of 4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide?
4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 322.80 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 129487218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).