(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C30H32Cl2N8O2 — CID 59559756

IUPAC(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3CCCC(C)(C)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H32Cl2N8O2/c1-19-5-7-20(8-6-19)27-28(32)36-29(35-27)23(16-26(42)39-14-4-13-30(2,3)17-39)34-25(41)12-9-21-15-22(31)10-11-24(21)40-18-33-37-38-40/h5-12,15,18,23H,4,13-14,16-17H2,1-3H3,(H,34,41)(H,35,36)/b12-9+/t23-/m0/s1
InChIKeySJELXWDFQDRCKP-SRLUVNLFSA-N
MW607.55 g/mol
LogP5.58
Rot. Bonds8

About (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 59559756) has the molecular formula C30H32Cl2N8O2 and a molecular weight of 607.55 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID59559756
Molecular FormulaC30H32Cl2N8O2
Molecular Weight607.55 g/mol
Exact Mass606.20
IUPAC Name(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3CCCC(C)(C)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H32Cl2N8O2/c1-19-5-7-20(8-6-19)27-28(32)36-29(35-27)23(16-26(42)39-14-4-13-30(2,3)17-39)34-25(41)12-9-21-15-22(31)10-11-24(21)40-18-33-37-38-40/h5-12,15,18,23H,4,13-14,16-17H2,1-3H3,(H,34,41)(H,35,36)/b12-9+/t23-/m0/s1
InChIKeySJELXWDFQDRCKP-SRLUVNLFSA-N
XLogP5.58
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.55
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 59559756) is (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is Cc1ccc(-c2nc([C@H](CC(=O)N3CCCC(C)(C)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is SJELXWDFQDRCKP-SRLUVNLFSA-N. The full InChI is InChI=1S/C30H32Cl2N8O2/c1-19-5-7-20(8-6-19)27-28(32)36-29(35-27)23(16-26(42)39-14-4-13-30(2,3)17-39)34-25(41)12-9-21-15-22(31)10-11-24(21)40-18-33-37-38-40/h5-12,15,18,23H,4,13-14,16-17H2,1-3H3,(H,34,41)(H,35,36)/b12-9+/t23-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 607.55 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 59559756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).