N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane

C25H35ClN6OS — CID 144769576

About N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane

N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane (PubChem CID 144769576) has the molecular formula C25H35ClN6OS and a molecular weight of 503.12 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane
• PubChem CID: 144769576
• Molecular Formula: C25H35ClN6OS
• Molecular Weight: 503.12 g/mol
• Exact Mass: 502.23
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane
• SMILES: C=C(/C=C(\N=C(C)C)N1CCNCC1)Nc1ncc(C(=O)Nc2c(C)cccc2Cl)s1.CCC
• InChI: InChI=1S/C22H27ClN6OS.C3H8/c1-14(2)26-19(29-10-8-24-9-11-29)12-16(4)27-22-25-13-18(31-22)21(30)28-20-15(3)6-5-7-17(20)23;1-3-2/h5-7,12-13,24H,4,8-11H2,1-3H3,(H,25,27)(H,28,30);3H2,1-2H3/b19-12+
• InChIKey: NYSUNDUVLZECBW-NNTHFVATSA-N
• XLogP: 5.93
• TPSA: 81.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.12
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane (CID 144769576) is N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane is C=C(/C=C(\N=C(C)C)N1CCNCC1)Nc1ncc(C(=O)Nc2c(C)cccc2Cl)s1.CCC.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane?

The InChIKey is NYSUNDUVLZECBW-NNTHFVATSA-N. The full InChI is InChI=1S/C22H27ClN6OS.C3H8/c1-14(2)26-19(29-10-8-24-9-11-29)12-16(4)27-22-25-13-18(31-22)21(30)28-20-15(3)6-5-7-17(20)23;1-3-2/h5-7,12-13,24H,4,8-11H2,1-3H3,(H,25,27)(H,28,30);3H2,1-2H3/b19-12+;.

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane?

N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane has a molecular weight of 503.12 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane is sourced from PubChem (CID 144769576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).