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

C27H31N5O2S — CID 175619838

IUPAC1-[4-[(2S)-2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
SMILESC#C[C@@](C)(c1ccc(OC)cc1)c1csc(NC(=O)NC(C)c2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C27H31N5O2S/c1-5-27(3,21-8-12-23(34-4)13-9-21)24-18-35-26(30-24)31-25(33)29-19(2)20-6-10-22(11-7-20)32-16-14-28-15-17-32/h1,6-13,18-19,28H,14-17H2,2-4H3,(H2,29,30,31,33)/t19?,27-/m0/s1
InChIKeyQLAVOXWIRSDWNN-NZVRHLSZSA-N
MW489.65 g/mol
LogP4.38
Rot. Bonds7

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

1-[4-[(2S)-2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea (PubChem CID 175619838) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(4-methoxyphenyl)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-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
PubChem CID175619838
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name1-[4-[(2S)-2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
SMILESC#C[C@@](C)(c1ccc(OC)cc1)c1csc(NC(=O)NC(C)c2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C27H31N5O2S/c1-5-27(3,21-8-12-23(34-4)13-9-21)24-18-35-26(30-24)31-25(33)29-19(2)20-6-10-22(11-7-20)32-16-14-28-15-17-32/h1,6-13,18-19,28H,14-17H2,2-4H3,(H2,29,30,31,33)/t19?,27-/m0/s1
InChIKeyQLAVOXWIRSDWNN-NZVRHLSZSA-N
XLogP4.38
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

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
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
CID 171407623
tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate
CID 169221895
[4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 171407757
N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide
CID 171407532
1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
CID 171407570
1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride
CID 171407524
N-[1-(4-methoxyphenyl)ethyl]-4-piperidin-1-ylbenzamide
CID 43910482
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-morpholin-4-ylbenzamide
CID 92674988
[4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 171407714
1-(4-methoxyphenyl)piperazine;1-piperazin-1-ylethanone
CID 173297247
4-(2-hydroxypropoxy)-N-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]benzamide
CID 171407726

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(4-methoxyphenyl)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-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea (CID 175619838) is 1-[4-[(2S)-2-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea is C#C[C@@](C)(c1ccc(OC)cc1)c1csc(NC(=O)NC(C)c2ccc(N3CCNCC3)cc2)n1.
What is the InChIKey of 1-[4-[(2S)-2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea?
The InChIKey is QLAVOXWIRSDWNN-NZVRHLSZSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-5-27(3,21-8-12-23(34-4)13-9-21)24-18-35-26(30-24)31-25(33)29-19(2)20-6-10-22(11-7-20)32-16-14-28-15-17-32/h1,6-13,18-19,28H,14-17H2,2-4H3,(H2,29,30,31,33)/t19?,27-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea?
1-[4-[(2S)-2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea has a molecular weight of 489.65 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea is sourced from PubChem (CID 175619838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).