2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid

C23H26N4O6S2 — CID 20635268

IUPAC2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)C3CC3C(=O)O)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C23H26N4O6S2/c1-12-8-17(33-3)16(21(30)27-6-4-26(5-7-27)13(2)28)10-18(12)34-19-11-24-23(35-19)25-20(29)14-9-15(14)22(31)32/h8,10-11,14-15H,4-7,9H2,1-3H3,(H,31,32)(H,24,25,29)
InChIKeyFTMLRRDOVOHUFS-UHFFFAOYSA-N
MW518.62 g/mol
LogP2.57
Rot. Bonds7

About 2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid

2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 20635268) has the molecular formula C23H26N4O6S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID20635268
Molecular FormulaC23H26N4O6S2
Molecular Weight518.62 g/mol
Exact Mass518.13
IUPAC Name2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)C3CC3C(=O)O)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C23H26N4O6S2/c1-12-8-17(33-3)16(21(30)27-6-4-26(5-7-27)13(2)28)10-18(12)34-19-11-24-23(35-19)25-20(29)14-9-15(14)22(31)32/h8,10-11,14-15H,4-7,9H2,1-3H3,(H,31,32)(H,24,25,29)
InChIKeyFTMLRRDOVOHUFS-UHFFFAOYSA-N
XLogP2.57
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

Bms-509744
CID 11467730
Soquelitinib
CID 134517711
N-(5-(5-(1-(2-(dimethylamino)acetyl)piperazine-4-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)cyclopropanecarboxamide
CID 20635510
ITK inhibitor
CID 20635522
N-(5-(5-(1-acetylpiperazine-4-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 20635525
N-(5-(5-(1-acetylpiperazine-4-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)-4-((ethylamino)methyl)benzamide
CID 20635526
N-(5-(5-(1-acetylpiperazine-4-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)-4-isopropoxybenzamide
CID 20635527
N-(5-(5-(1-acetylpiperazine-4-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)-4-(methoxymethyl)benzamide
CID 20635530
N-(5-(5-(1-acetylpiperazine-4-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)cyclopropanecarboxamide
CID 20635534
N-(5-(5-(1-ethylpiperazine-4-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)cyclopropanecarboxamide
CID 20635537
3-[(dimethylamino)methyl]-4-fluoro-N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoyl-1,4-diazepane-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
CID 134517613
3-[(dimethylamino)methyl]-N-[5-[5-(6-fluoro-4-prop-2-enoyl-1,4-diazepane-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
CID 134517614

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 20635268) is 2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid is COc1cc(C)c(Sc2cnc(NC(=O)C3CC3C(=O)O)s2)cc1C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of 2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is FTMLRRDOVOHUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S2/c1-12-8-17(33-3)16(21(30)27-6-4-26(5-7-27)13(2)28)10-18(12)34-19-11-24-23(35-19)25-20(29)14-9-15(14)22(31)32/h8,10-11,14-15H,4-7,9H2,1-3H3,(H,31,32)(H,24,25,29).
What are the key properties of 2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid?
2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 518.62 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 20635268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).