(2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide

C26H31N3O3S — CID 93307453

IUPAC(2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
SMILESCC[C@@H](C(=O)NC[C@H]1CCCO1)N(c1cccc(C)c1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C26H31N3O3S/c1-4-24(25(30)27-16-22-9-6-14-32-22)29(20-8-5-7-18(2)15-20)26-28-23(17-33-26)19-10-12-21(31-3)13-11-19/h5,7-8,10-13,15,17,22,24H,4,6,9,14,16H2,1-3H3,(H,27,30)/t22-,24+/m1/s1
InChIKeyQZFAHZQVLJJXMT-VWNXMTODSA-N
MW465.62 g/mol
LogP5.34
Rot. Bonds9

About (2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide

(2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide (PubChem CID 93307453) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is (2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
PubChem CID93307453
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name(2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
SMILESCC[C@@H](C(=O)NC[C@H]1CCCO1)N(c1cccc(C)c1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C26H31N3O3S/c1-4-24(25(30)27-16-22-9-6-14-32-22)29(20-8-5-7-18(2)15-20)26-28-23(17-33-26)19-10-12-21(31-3)13-11-19/h5,7-8,10-13,15,17,22,24H,4,6,9,14,16H2,1-3H3,(H,27,30)/t22-,24+/m1/s1
InChIKeyQZFAHZQVLJJXMT-VWNXMTODSA-N
XLogP5.34
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93307136
(2S)-2-(3-methoxyphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 92676854
2,4-dimethyl-N-(3-methylphenyl)-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 25315140
4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185667
N-(3-methoxyphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 25315235
N-(3-methoxyphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 25315223
2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1172683
(2S)-2-naphthalen-2-yloxy-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 93487213
(2R)-2-(N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 51711069
(2S)-2-(4-methoxyphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 925185
2-(3-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 19203851
4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3173351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
The IUPAC name of (2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide (CID 93307453) is (2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide.
What is the SMILES notation for (2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
The canonical SMILES for (2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide is CC[C@@H](C(=O)NC[C@H]1CCCO1)N(c1cccc(C)c1)c1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of (2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
The InChIKey is QZFAHZQVLJJXMT-VWNXMTODSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-4-24(25(30)27-16-22-9-6-14-32-22)29(20-8-5-7-18(2)15-20)26-28-23(17-33-26)19-10-12-21(31-3)13-11-19/h5,7-8,10-13,15,17,22,24H,4,6,9,14,16H2,1-3H3,(H,27,30)/t22-,24+/m1/s1.
What are the key properties of (2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
(2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide has a molecular weight of 465.62 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 93307453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).