2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid

C31H31N3O4S2 — CID 59983592

IUPAC2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid
SMILESCc1cc(SC(C)(C)C(=O)O)ccc1-c1nc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(-c2ccccc2)s1
InChIInChI=1S/C31H31N3O4S2/c1-20-19-24(40-31(2,3)30(36)37)13-14-25(20)29-33-26(27(39-29)21-7-5-4-6-8-21)28(35)32-22-9-11-23(12-10-22)34-15-17-38-18-16-34/h4-14,19H,15-18H2,1-3H3,(H,32,35)(H,36,37)
InChIKeyJGZXLTNXXPYFFX-UHFFFAOYSA-N
MW573.74 g/mol
LogP6.83
Rot. Bonds8

About 2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid

2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid (PubChem CID 59983592) has the molecular formula C31H31N3O4S2 and a molecular weight of 573.74 g/mol. Its IUPAC name is 2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid
PubChem CID59983592
Molecular FormulaC31H31N3O4S2
Molecular Weight573.74 g/mol
Exact Mass573.18
IUPAC Name2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid
SMILESCc1cc(SC(C)(C)C(=O)O)ccc1-c1nc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(-c2ccccc2)s1
InChIInChI=1S/C31H31N3O4S2/c1-20-19-24(40-31(2,3)30(36)37)13-14-25(20)29-33-26(27(39-29)21-7-5-4-6-8-21)28(35)32-22-9-11-23(12-10-22)34-15-17-38-18-16-34/h4-14,19H,15-18H2,1-3H3,(H,32,35)(H,36,37)
InChIKeyJGZXLTNXXPYFFX-UHFFFAOYSA-N
XLogP6.83
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate
CID 59822359
N-(4-morpholin-4-ylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 2447508
N-(4-morpholin-4-ylphenyl)-5-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 155288065
4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 67374630
N-(4-morpholin-4-ylphenyl)-3-phenylthiophene-2-carboxamide
CID 17444618
5-phenyl-N-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 110650765
5-methyl-2-phenyl-N-(4-piperidin-1-ylphenyl)-1,3-oxazole-4-carboxamide
CID 26289707
4-[3-(1H-indazol-6-ylcarbamoyl)phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 67371157
3-methyl-6-(3-morpholin-4-ylphenyl)-N-phenylpyrazine-2-carboxamide
CID 91110077
ethyl 3-[(4-morpholin-4-ylphenyl)carbamoyl]-4-phenylbenzoate
CID 90833267
N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide
CID 25165292
4-methyl-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 122354948

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid (CID 59983592) is 2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid is Cc1cc(SC(C)(C)C(=O)O)ccc1-c1nc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(-c2ccccc2)s1.
What is the InChIKey of 2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid?
The InChIKey is JGZXLTNXXPYFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S2/c1-20-19-24(40-31(2,3)30(36)37)13-14-25(20)29-33-26(27(39-29)21-7-5-4-6-8-21)28(35)32-22-9-11-23(12-10-22)34-15-17-38-18-16-34/h4-14,19H,15-18H2,1-3H3,(H,32,35)(H,36,37).
What are the key properties of 2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid?
2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid has a molecular weight of 573.74 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-methyl-4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 59983592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).