N-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C38H50ClFN6O2S — CID 118438628

IUPACN-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCCN3CCN(Cc4c(F)cccc4Cl)CC3)ccc21
InChIInChI=1S/C38H50ClFN6O2S/c1-5-28(6-2)46-35-14-13-27(23-33(35)42-36(46)24-29-10-8-21-49-29)37(47)43-34(22-26(3)4)38(48)41-15-9-16-44-17-19-45(20-18-44)25-30-31(39)11-7-12-32(30)40/h7-8,10-14,21,23,26,28,34H,5-6,9,15-20,22,24-25H2,1-4H3,(H,41,48)(H,43,47)/t34-/m0/s1
InChIKeySHTPREHJZFHQGM-UMSFTDKQSA-N
MW709.38 g/mol
LogP7.31
Rot. Bonds16

About N-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 118438628) has the molecular formula C38H50ClFN6O2S and a molecular weight of 709.38 g/mol. Its IUPAC name is N-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID118438628
Molecular FormulaC38H50ClFN6O2S
Molecular Weight709.38 g/mol
Exact Mass708.34
IUPAC NameN-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCCN3CCN(Cc4c(F)cccc4Cl)CC3)ccc21
InChIInChI=1S/C38H50ClFN6O2S/c1-5-28(6-2)46-35-14-13-27(23-33(35)42-36(46)24-29-10-8-21-49-29)37(47)43-34(22-26(3)4)38(48)41-15-9-16-44-17-19-45(20-18-44)25-30-31(39)11-7-12-32(30)40/h7-8,10-14,21,23,26,28,34H,5-6,9,15-20,22,24-25H2,1-4H3,(H,41,48)(H,43,47)/t34-/m0/s1
InChIKeySHTPREHJZFHQGM-UMSFTDKQSA-N
XLogP7.31
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.38
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 118438628) is N-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCCN3CCN(Cc4c(F)cccc4Cl)CC3)ccc21.
What is the InChIKey of N-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is SHTPREHJZFHQGM-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H50ClFN6O2S/c1-5-28(6-2)46-35-14-13-27(23-33(35)42-36(46)24-29-10-8-21-49-29)37(47)43-34(22-26(3)4)38(48)41-15-9-16-44-17-19-45(20-18-44)25-30-31(39)11-7-12-32(30)40/h7-8,10-14,21,23,26,28,34H,5-6,9,15-20,22,24-25H2,1-4H3,(H,41,48)(H,43,47)/t34-/m0/s1.
What are the key properties of N-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 709.38 g/mol, XLogP of 7.31, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 118438628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).