N-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C25H29N3O6S — CID 2090330

IUPACN-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)C(C)C)c1
InChIInChI=1S/C25H29N3O6S/c1-14(2)22(27-23(29)16-9-17(31-3)12-18(10-16)32-4)24(30)28-25-26-19(13-35-25)15-7-8-20(33-5)21(11-15)34-6/h7-14,22H,1-6H3,(H,27,29)(H,26,28,30)/t22-/m0/s1
InChIKeyIQXVGAVIKXZORJ-QFIPXVFZSA-N
MW499.59 g/mol
LogP4.24
Rot. Bonds10

About N-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 2090330) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID2090330
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC NameN-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)C(C)C)c1
InChIInChI=1S/C25H29N3O6S/c1-14(2)22(27-23(29)16-9-17(31-3)12-18(10-16)32-4)24(30)28-25-26-19(13-35-25)15-7-8-20(33-5)21(11-15)34-6/h7-14,22H,1-6H3,(H,27,29)(H,26,28,30)/t22-/m0/s1
InChIKeyIQXVGAVIKXZORJ-QFIPXVFZSA-N
XLogP4.24
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 2090330) is N-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is IQXVGAVIKXZORJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-14(2)22(27-23(29)16-9-17(31-3)12-18(10-16)32-4)24(30)28-25-26-19(13-35-25)15-7-8-20(33-5)21(11-15)34-6/h7-14,22H,1-6H3,(H,27,29)(H,26,28,30)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 499.59 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 2090330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).