5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate

C18H21N2O3S- — CID 6974874

IUPAC5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate
SMILESCC[C@H](C)c1ccc(-c2csc(NC(=O)CCCC(=O)[O-])n2)cc1
InChIInChI=1S/C18H22N2O3S/c1-3-12(2)13-7-9-14(10-8-13)15-11-24-18(19-15)20-16(21)5-4-6-17(22)23/h7-12H,3-6H2,1-2H3,(H,22,23)(H,19,20,21)/p-1/t12-/m0/s1
InChIKeyAGILXBJREXFFKQ-LBPRGKRZSA-M
MW345.44 g/mol
LogP3.18
Rot. Bonds8

About 5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate

5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate (PubChem CID 6974874) has the molecular formula C18H21N2O3S- and a molecular weight of 345.44 g/mol. Its IUPAC name is 5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate
PubChem CID6974874
Molecular FormulaC18H21N2O3S-
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate
SMILESCC[C@H](C)c1ccc(-c2csc(NC(=O)CCCC(=O)[O-])n2)cc1
InChIInChI=1S/C18H22N2O3S/c1-3-12(2)13-7-9-14(10-8-13)15-11-24-18(19-15)20-16(21)5-4-6-17(22)23/h7-12H,3-6H2,1-2H3,(H,22,23)(H,19,20,21)/p-1/t12-/m0/s1
InChIKeyAGILXBJREXFFKQ-LBPRGKRZSA-M
XLogP3.18
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide
CID 4582028
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide
CID 4129995
N-[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 898173
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 3649680
N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 3681052
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 4128093
(E)-N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6369891
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]hexadecanamide
CID 4161318
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-phenylsulfanylacetamide
CID 3254846
N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide
CID 3376652
N-[4-[4-[(2R)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 6552731
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 5059460

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate?
The IUPAC name of 5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate (CID 6974874) is 5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for 5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for 5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate is CC[C@H](C)c1ccc(-c2csc(NC(=O)CCCC(=O)[O-])n2)cc1.
What is the InChIKey of 5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate?
The InChIKey is AGILXBJREXFFKQ-LBPRGKRZSA-M. The full InChI is InChI=1S/C18H22N2O3S/c1-3-12(2)13-7-9-14(10-8-13)15-11-24-18(19-15)20-16(21)5-4-6-17(22)23/h7-12H,3-6H2,1-2H3,(H,22,23)(H,19,20,21)/p-1/t12-/m0/s1.
What are the key properties of 5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate?
5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate has a molecular weight of 345.44 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 6974874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).