(2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

C28H31N5OS — CID 42431682

IUPAC(2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCn1c(CCNC(=O)[C@H]2CC23CCN(Cc2cnc(-c4ccccc4)s2)CC3)nc2ccccc21
InChIInChI=1S/C28H31N5OS/c1-32-24-10-6-5-9-23(24)31-25(32)11-14-29-26(34)22-17-28(22)12-15-33(16-13-28)19-21-18-30-27(35-21)20-7-3-2-4-8-20/h2-10,18,22H,11-17,19H2,1H3,(H,29,34)/t22-/m1/s1
InChIKeyRSULDLIYOOSWTN-JOCHJYFZSA-N
MW485.66 g/mol
LogP4.66
Rot. Bonds7

About (2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42431682) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is (2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID42431682
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC Name(2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCn1c(CCNC(=O)[C@H]2CC23CCN(Cc2cnc(-c4ccccc4)s2)CC3)nc2ccccc21
InChIInChI=1S/C28H31N5OS/c1-32-24-10-6-5-9-23(24)31-25(32)11-14-29-26(34)22-17-28(22)12-15-33(16-13-28)19-21-18-30-27(35-21)20-7-3-2-4-8-20/h2-10,18,22H,11-17,19H2,1H3,(H,29,34)/t22-/m1/s1
InChIKeyRSULDLIYOOSWTN-JOCHJYFZSA-N
XLogP4.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.66
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Related Compounds

N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-(1-pyridin-3-ylpropan-2-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45221989
N-(2-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45242725
N-[4-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]acetamide
CID 134809052
4-ethyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]morpholine-2-carboxamide
CID 71984927
N-[2-(1-methylbenzimidazol-2-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 110741853
(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 124915385
phenyl N-[2-(1-methylbenzimidazol-2-yl)ethyl]carbamate
CID 110711959
N-(3-pyridin-4-ylpropyl)-6-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465408
6-benzyl-N-(2-imidazol-1-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126467180
(2S)-N-(3,3-diphenylpropyl)-6-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42407474
(2R)-2-methyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]oxolane-2-carboxamide
CID 124590456
N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45216913

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 42431682) is (2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is Cn1c(CCNC(=O)[C@H]2CC23CCN(Cc2cnc(-c4ccccc4)s2)CC3)nc2ccccc21.
What is the InChIKey of (2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is RSULDLIYOOSWTN-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31N5OS/c1-32-24-10-6-5-9-23(24)31-25(32)11-14-29-26(34)22-17-28(22)12-15-33(16-13-28)19-21-18-30-27(35-21)20-7-3-2-4-8-20/h2-10,18,22H,11-17,19H2,1H3,(H,29,34)/t22-/m1/s1.
What are the key properties of (2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 485.66 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42431682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).