N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide

C22H26N4O4S2 — CID 20635534

IUPACN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)C3CC3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C22H26N4O4S2/c1-13-10-17(30-3)16(21(29)26-8-6-25(7-9-26)14(2)27)11-18(13)31-19-12-23-22(32-19)24-20(28)15-4-5-15/h10-12,15H,4-9H2,1-3H3,(H,23,24,28)
InChIKeySGLIHNHGVBCTKU-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.26
Rot. Bonds6

About N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide (PubChem CID 20635534) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
PubChem CID20635534
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC NameN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)C3CC3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C22H26N4O4S2/c1-13-10-17(30-3)16(21(29)26-8-6-25(7-9-26)14(2)27)11-18(13)31-19-12-23-22(32-19)24-20(28)15-4-5-15/h10-12,15H,4-9H2,1-3H3,(H,23,24,28)
InChIKeySGLIHNHGVBCTKU-UHFFFAOYSA-N
XLogP3.26
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide (CID 20635534) is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide is COc1cc(C)c(Sc2cnc(NC(=O)C3CC3)s2)cc1C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is SGLIHNHGVBCTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-13-10-17(30-3)16(21(29)26-8-6-25(7-9-26)14(2)27)11-18(13)31-19-12-23-22(32-19)24-20(28)15-4-5-15/h10-12,15H,4-9H2,1-3H3,(H,23,24,28).
What are the key properties of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 474.61 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 20635534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).