3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one

C23H29N5O2 — CID 158225637

IUPAC3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CCc3cc(C4CC4)cc4[nH]cnc34)CC2)C1
InChIInChI=1S/C23H29N5O2/c1-2-21(29)28-13-19(14-28)26-7-9-27(10-8-26)22(30)6-5-17-11-18(16-3-4-16)12-20-23(17)25-15-24-20/h2,11-12,15-16,19H,1,3-10,13-14H2,(H,24,25)
InChIKeyPHSYFOJJPVKCQC-UHFFFAOYSA-N
MW407.52 g/mol
LogP1.91
Rot. Bonds6

About 3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one

3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one (PubChem CID 158225637) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
PubChem CID158225637
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CCc3cc(C4CC4)cc4[nH]cnc34)CC2)C1
InChIInChI=1S/C23H29N5O2/c1-2-21(29)28-13-19(14-28)26-7-9-27(10-8-26)22(30)6-5-17-11-18(16-3-4-16)12-20-23(17)25-15-24-20/h2,11-12,15-16,19H,1,3-10,13-14H2,(H,24,25)
InChIKeyPHSYFOJJPVKCQC-UHFFFAOYSA-N
XLogP1.91
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(6-chloro-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(6-chloro-2H-benzotriazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(5-chloro-1H-indazol-7-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(5-chloro-1H-indol-7-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(6-cyclopropyl-2H-benzotriazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(5-cyclopropyl-1H-indazol-7-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(5-cyclopropyl-1H-indol-7-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 158225635
6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one
CID 160877357
5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile
CID 140721347
5,6-bis(ethenyl)-4-[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
CID 144720366
1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341810
1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341122
1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(1H-indol-3-yl)propan-1-one
CID 94061393
1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 123186870
6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134413750
1-[3-[4-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279885
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1-prop-2-enoylpiperidin-4-yl)phenyl]acetamide
CID 139572066
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 90460824

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one (CID 158225637) is 3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one is C=CC(=O)N1CC(N2CCN(C(=O)CCc3cc(C4CC4)cc4[nH]cnc34)CC2)C1.
What is the InChIKey of 3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one?
The InChIKey is PHSYFOJJPVKCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-2-21(29)28-13-19(14-28)26-7-9-27(10-8-26)22(30)6-5-17-11-18(16-3-4-16)12-20-23(17)25-15-24-20/h2,11-12,15-16,19H,1,3-10,13-14H2,(H,24,25).
What are the key properties of 3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one?
3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one has a molecular weight of 407.52 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 158225637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).