cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide

C23H27N5O2 — CID 56665072

IUPACcis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide
SMILESCCNC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C23H27N5O2/c1-3-24-23(30)25-17-11-8-16(14-17)22(29)28(2)18-12-9-15(10-13-18)21-26-19-6-4-5-7-20(19)27-21/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,26,27)(H2,24,25,30)/t16-,17+/m1/s1
InChIKeyWAIONEOSGQUHAH-SJORKVTESA-N
MW405.50 g/mol
LogP3.68
Rot. Bonds5

About cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide

cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide (PubChem CID 56665072) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide
PubChem CID56665072
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Namecis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide
SMILESCCNC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C23H27N5O2/c1-3-24-23(30)25-17-11-8-16(14-17)22(29)28(2)18-12-9-15(10-13-18)21-26-19-6-4-5-7-20(19)27-21/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,26,27)(H2,24,25,30)/t16-,17+/m1/s1
InChIKeyWAIONEOSGQUHAH-SJORKVTESA-N
XLogP3.68
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide (CID 56665072) is cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide is CCNC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1.
What is the InChIKey of cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide?
The InChIKey is WAIONEOSGQUHAH-SJORKVTESA-N. The full InChI is InChI=1S/C23H27N5O2/c1-3-24-23(30)25-17-11-8-16(14-17)22(29)28(2)18-12-9-15(10-13-18)21-26-19-6-4-5-7-20(19)27-21/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,26,27)(H2,24,25,30)/t16-,17+/m1/s1.
What are the key properties of cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide?
cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(ethylcarbamoylamino)-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 56665072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).