1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea

C27H31N5OS — CID 175619604

IUPAC1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
SMILESC#C[C@@](C)(c1ccc(C)cc1)c1csc(NC(=O)NC(C)c2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C27H31N5OS/c1-5-27(4,22-10-6-19(2)7-11-22)24-18-34-26(30-24)31-25(33)29-20(3)21-8-12-23(13-9-21)32-16-14-28-15-17-32/h1,6-13,18,20,28H,14-17H2,2-4H3,(H2,29,30,31,33)/t20?,27-/m0/s1
InChIKeyJBBAMHRDXGUISL-OHMHCFLMSA-N
MW473.65 g/mol
LogP4.68
Rot. Bonds6

About 1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea

1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea (PubChem CID 175619604) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
PubChem CID175619604
Molecular FormulaC27H31N5OS
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC Name1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
SMILESC#C[C@@](C)(c1ccc(C)cc1)c1csc(NC(=O)NC(C)c2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C27H31N5OS/c1-5-27(4,22-10-6-19(2)7-11-22)24-18-34-26(30-24)31-25(33)29-20(3)21-8-12-23(13-9-21)32-16-14-28-15-17-32/h1,6-13,18,20,28H,14-17H2,2-4H3,(H2,29,30,31,33)/t20?,27-/m0/s1
InChIKeyJBBAMHRDXGUISL-OHMHCFLMSA-N
XLogP4.68
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea?
The IUPAC name of 1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea (CID 175619604) is 1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea?
The canonical SMILES for 1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea is C#C[C@@](C)(c1ccc(C)cc1)c1csc(NC(=O)NC(C)c2ccc(N3CCNCC3)cc2)n1.
What is the InChIKey of 1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea?
The InChIKey is JBBAMHRDXGUISL-OHMHCFLMSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-5-27(4,22-10-6-19(2)7-11-22)24-18-34-26(30-24)31-25(33)29-20(3)21-8-12-23(13-9-21)32-16-14-28-15-17-32/h1,6-13,18,20,28H,14-17H2,2-4H3,(H2,29,30,31,33)/t20?,27-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea?
1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea has a molecular weight of 473.65 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea is sourced from PubChem (CID 175619604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).