1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea

C23H35N5O2S2 — CID 58183147

IUPAC1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea
SMILESCC(=O)N1CCC(N(C(=O)Nc2ncc(SCC3=NCCC3)s2)C2CCC(C)CC2)CC1
InChIInChI=1S/C23H35N5O2S2/c1-16-5-7-19(8-6-16)28(20-9-12-27(13-10-20)17(2)29)23(30)26-22-25-14-21(32-22)31-15-18-4-3-11-24-18/h14,16,19-20H,3-13,15H2,1-2H3,(H,25,26,30)
InChIKeyZAPVFRQBUSZSAK-UHFFFAOYSA-N
MW477.70 g/mol
LogP4.89
Rot. Bonds6

About 1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea

1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea (PubChem CID 58183147) has the molecular formula C23H35N5O2S2 and a molecular weight of 477.70 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea
PubChem CID58183147
Molecular FormulaC23H35N5O2S2
Molecular Weight477.70 g/mol
Exact Mass477.22
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea
SMILESCC(=O)N1CCC(N(C(=O)Nc2ncc(SCC3=NCCC3)s2)C2CCC(C)CC2)CC1
InChIInChI=1S/C23H35N5O2S2/c1-16-5-7-19(8-6-16)28(20-9-12-27(13-10-20)17(2)29)23(30)26-22-25-14-21(32-22)31-15-18-4-3-11-24-18/h14,16,19-20H,3-13,15H2,1-2H3,(H,25,26,30)
InChIKeyZAPVFRQBUSZSAK-UHFFFAOYSA-N
XLogP4.89
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.70
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 87186052
methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate
CID 87185916
methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride
CID 173026501
1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea
CID 87192872
3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 143391362
1-cyclopentyl-1-(4-methylcyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea
CID 141119422
2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid
CID 87416992
3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea
CID 149268887
ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 87185806
2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24986392
2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24988207
CID 87412605
CID 87412605

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea (CID 58183147) is 1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea is CC(=O)N1CCC(N(C(=O)Nc2ncc(SCC3=NCCC3)s2)C2CCC(C)CC2)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea?
The InChIKey is ZAPVFRQBUSZSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S2/c1-16-5-7-19(8-6-16)28(20-9-12-27(13-10-20)17(2)29)23(30)26-22-25-14-21(32-22)31-15-18-4-3-11-24-18/h14,16,19-20H,3-13,15H2,1-2H3,(H,25,26,30).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea?
1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea has a molecular weight of 477.70 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea is sourced from PubChem (CID 58183147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).