N-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C22H25ClN4O2S2 — CID 25390087

IUPACN-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nc(C)c(C)n2C[C@@H]2CCCO2)cs1
InChIInChI=1S/C22H25ClN4O2S2/c1-14-15(2)26(11-20-8-5-9-29-20)21(24-14)30-12-18-13-31-22(25-18)27(16(3)28)19-7-4-6-17(23)10-19/h4,6-7,10,13,20H,5,8-9,11-12H2,1-3H3/t20-/m0/s1
InChIKeyWTCXROPWQXNOFT-FQEVSTJZSA-N
MW477.06 g/mol
LogP5.77
Rot. Bonds7

About N-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 25390087) has the molecular formula C22H25ClN4O2S2 and a molecular weight of 477.06 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID25390087
Molecular FormulaC22H25ClN4O2S2
Molecular Weight477.06 g/mol
Exact Mass476.11
IUPAC NameN-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nc(C)c(C)n2C[C@@H]2CCCO2)cs1
InChIInChI=1S/C22H25ClN4O2S2/c1-14-15(2)26(11-20-8-5-9-29-20)21(24-14)30-12-18-13-31-22(25-18)27(16(3)28)19-7-4-6-17(23)10-19/h4,6-7,10,13,20H,5,8-9,11-12H2,1-3H3/t20-/m0/s1
InChIKeyWTCXROPWQXNOFT-FQEVSTJZSA-N
XLogP5.77
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.06
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-N-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 39046550
4-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-2-(5-methylfuran-2-yl)-1,3-thiazole
CID 46445354
N-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide
CID 71909188
N-methyl-N-[4-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 95350197
N-(3-methylphenyl)-N-[4-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 24584872
N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 41473395
N-[4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 24591525
N-[4-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 40791481
1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one
CID 42918633
1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide
CID 8556858
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 46812725
N-[4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 16600399

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 25390087) is N-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nc(C)c(C)n2C[C@@H]2CCCO2)cs1.
What is the InChIKey of N-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is WTCXROPWQXNOFT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25ClN4O2S2/c1-14-15(2)26(11-20-8-5-9-29-20)21(24-14)30-12-18-13-31-22(25-18)27(16(3)28)19-7-4-6-17(23)10-19/h4,6-7,10,13,20H,5,8-9,11-12H2,1-3H3/t20-/m0/s1.
What are the key properties of N-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
N-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 477.06 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 25390087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).