ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid

C29H39N3O4S — CID 144672088

IUPACethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid
SMILESCC.CC.Cc1nsc(-c2ccc(N3CCC(CC(=O)O)CC3)cc2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C25H27N3O4S.2C2H6/c1-17-23(26-25(31)32-16-19-5-3-2-4-6-19)24(33-27-17)20-7-9-21(10-8-20)28-13-11-18(12-14-28)15-22(29)30;2*1-2/h2-10,18H,11-16H2,1H3,(H,26,31)(H,29,30);2*1-2H3
InChIKeyWZHGNTHDSQRESG-UHFFFAOYSA-N
MW525.72 g/mol
LogP7.61
Rot. Bonds7

About ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid

ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid (PubChem CID 144672088) has the molecular formula C29H39N3O4S and a molecular weight of 525.72 g/mol. Its IUPAC name is ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Nameethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid
PubChem CID144672088
Molecular FormulaC29H39N3O4S
Molecular Weight525.72 g/mol
Exact Mass525.27
IUPAC Nameethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid
SMILESCC.CC.Cc1nsc(-c2ccc(N3CCC(CC(=O)O)CC3)cc2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C25H27N3O4S.2C2H6/c1-17-23(26-25(31)32-16-19-5-3-2-4-6-19)24(33-27-17)20-7-9-21(10-8-20)28-13-11-18(12-14-28)15-22(29)30;2*1-2/h2-10,18H,11-16H2,1H3,(H,26,31)(H,29,30);2*1-2H3
InChIKeyWZHGNTHDSQRESG-UHFFFAOYSA-N
XLogP7.61
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate
CID 144533313
methyl 1-[4-[4-[4-[(3-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71266280
methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265789
1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266205
1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533464
6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 144672206
benzyl N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]carbamate
CID 112502827
2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid
CID 59464034
2-[3-methoxy-4-[5-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
CID 123337206
2-(phenylmethoxycarbonylamino)-2-(1-phenylpiperidin-4-yl)acetic acid
CID 155209815
6-methyl-5-phenylmethoxy-2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4-carboxylic acid
CID 67156070
2-[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]acetic acid
CID 165486263

Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid (CID 144672088) is ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid is CC.CC.Cc1nsc(-c2ccc(N3CCC(CC(=O)O)CC3)cc2)c1NC(=O)OCc1ccccc1.
What is the InChIKey of ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid?
The InChIKey is WZHGNTHDSQRESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S.2C2H6/c1-17-23(26-25(31)32-16-19-5-3-2-4-6-19)24(33-27-17)20-7-9-21(10-8-20)28-13-11-18(12-14-28)15-22(29)30;2*1-2/h2-10,18H,11-16H2,1H3,(H,26,31)(H,29,30);2*1-2H3.
What are the key properties of ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid?
ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid has a molecular weight of 525.72 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 144672088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).