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

C22H28N4O3S2 — CID 20635537

IUPACN-[5-[5-(4-ethylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESCCN1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)CC1
InChIInChI=1S/C22H28N4O3S2/c1-4-25-7-9-26(10-8-25)21(28)16-12-18(14(2)11-17(16)29-3)30-19-13-23-22(31-19)24-20(27)15-5-6-15/h11-13,15H,4-10H2,1-3H3,(H,23,24,27)
InChIKeyICLTWMGTAQDABY-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.74
Rot. Bonds7

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

N-[5-[5-(4-ethylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide (PubChem CID 20635537) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is N-[5-[5-(4-ethylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[5-(4-ethylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
PubChem CID20635537
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC NameN-[5-[5-(4-ethylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESCCN1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)CC1
InChIInChI=1S/C22H28N4O3S2/c1-4-25-7-9-26(10-8-25)21(28)16-12-18(14(2)11-17(16)29-3)30-19-13-23-22(31-19)24-20(27)15-5-6-15/h11-13,15H,4-10H2,1-3H3,(H,23,24,27)
InChIKeyICLTWMGTAQDABY-UHFFFAOYSA-N
XLogP3.74
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.74
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-ethylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[5-(4-ethylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide (CID 20635537) is N-[5-[5-(4-ethylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[5-(4-ethylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[5-(4-ethylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide is CCN1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)CC1.
What is the InChIKey of N-[5-[5-(4-ethylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is ICLTWMGTAQDABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-4-25-7-9-26(10-8-25)21(28)16-12-18(14(2)11-17(16)29-3)30-19-13-23-22(31-19)24-20(27)15-5-6-15/h11-13,15H,4-10H2,1-3H3,(H,23,24,27).
What are the key properties of N-[5-[5-(4-ethylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
N-[5-[5-(4-ethylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 460.63 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(4-ethylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 20635537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).