(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide

About (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide

(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 87324842) has the molecular formula C25H30F2N4O5S3 and a molecular weight of 600.74 g/mol. Its IUPAC name is (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID	87324842
Molecular Formula	C25H30F2N4O5S3
Molecular Weight	600.74 g/mol
Exact Mass	600.13
IUPAC Name	(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide
SMILES	CN1CCN(S(=O)(=O)c2cnc(NC(=O)/C(=C/C3C[C@@H](F)[C@@H](F)C3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)CC1
InChI	InChI=1S/C25H30F2N4O5S3/c1-30-8-10-31(11-9-30)39(35,36)23-15-28-25(37-23)29-24(32)20(12-16-13-21(26)22(27)14-16)17-2-4-18(5-3-17)38(33,34)19-6-7-19/h2-5,12,15-16,19,21-22H,6-11,13-14H2,1H3,(H,28,29,32)/b20-12+/t16?,21-,22+
InChIKey	COQPJCZDFADAPC-YKCIWASYSA-N
XLogP	3.12
TPSA	116.75 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide (CID 87324842) is (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide is CN1CCN(S(=O)(=O)c2cnc(NC(=O)/C(=C/C3C[C@@H](F)[C@@H](F)C3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)CC1.

What is the InChIKey of (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is COQPJCZDFADAPC-YKCIWASYSA-N. The full InChI is InChI=1S/C25H30F2N4O5S3/c1-30-8-10-31(11-9-30)39(35,36)23-15-28-25(37-23)29-24(32)20(12-16-13-21(26)22(27)14-16)17-2-4-18(5-3-17)38(33,34)19-6-7-19/h2-5,12,15-16,19,21-22H,6-11,13-14H2,1H3,(H,28,29,32)/b20-12+/t16?,21-,22+.

What are the key properties of (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide?

(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 600.74 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 87324842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).