methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate

C25H26ClN3O5S — CID 143135110

IUPACmethyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate
SMILESCNC(=O)[C@H](Cc1ccc(-c2nc(C(=O)OC)cs2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C25H26ClN3O5S/c1-14(2)34-21-10-9-17(12-18(21)26)22(30)28-19(23(31)27-3)11-15-5-7-16(8-6-15)24-29-20(13-35-24)25(32)33-4/h5-10,12-14,19H,11H2,1-4H3,(H,27,31)(H,28,30)/t19-/m0/s1
InChIKeyAVGIOWPNVGXHKF-IBGZPJMESA-N
MW516.02 g/mol
LogP4.12
Rot. Bonds9

About methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate

methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 143135110) has the molecular formula C25H26ClN3O5S and a molecular weight of 516.02 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate
PubChem CID143135110
Molecular FormulaC25H26ClN3O5S
Molecular Weight516.02 g/mol
Exact Mass515.13
IUPAC Namemethyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate
SMILESCNC(=O)[C@H](Cc1ccc(-c2nc(C(=O)OC)cs2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C25H26ClN3O5S/c1-14(2)34-21-10-9-17(12-18(21)26)22(30)28-19(23(31)27-3)11-15-5-7-16(8-6-15)24-29-20(13-35-24)25(32)33-4/h5-10,12-14,19H,11H2,1-4H3,(H,27,31)(H,28,30)/t19-/m0/s1
InChIKeyAVGIOWPNVGXHKF-IBGZPJMESA-N
XLogP4.12
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate (CID 143135110) is methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate is CNC(=O)[C@H](Cc1ccc(-c2nc(C(=O)OC)cs2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is AVGIOWPNVGXHKF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26ClN3O5S/c1-14(2)34-21-10-9-17(12-18(21)26)22(30)28-19(23(31)27-3)11-15-5-7-16(8-6-15)24-29-20(13-35-24)25(32)33-4/h5-10,12-14,19H,11H2,1-4H3,(H,27,31)(H,28,30)/t19-/m0/s1.
What are the key properties of methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate?
methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 516.02 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 143135110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).