4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne

C23H30N4O2S2 — CID 142824936

IUPAC4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne
SMILESC#CC.Cc1cccc(-c2csc(N3CCN(SC4(C(N)=O)CCOCC4)CC3)n2)c1
InChIInChI=1S/C20H26N4O2S2.C3H4/c1-15-3-2-4-16(13-15)17-14-27-19(22-17)23-7-9-24(10-8-23)28-20(18(21)25)5-11-26-12-6-20;1-3-2/h2-4,13-14H,5-12H2,1H3,(H2,21,25);1H,2H3
InChIKeyKPOCXLHCNOPEBC-UHFFFAOYSA-N
MW458.65 g/mol
LogP3.56
Rot. Bonds5

About 4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne

4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne (PubChem CID 142824936) has the molecular formula C23H30N4O2S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne.

Molecular Properties

Compound Name4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne
PubChem CID142824936
Molecular FormulaC23H30N4O2S2
Molecular Weight458.65 g/mol
Exact Mass458.18
IUPAC Name4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne
SMILESC#CC.Cc1cccc(-c2csc(N3CCN(SC4(C(N)=O)CCOCC4)CC3)n2)c1
InChIInChI=1S/C20H26N4O2S2.C3H4/c1-15-3-2-4-16(13-15)17-14-27-19(22-17)23-7-9-24(10-8-23)28-20(18(21)25)5-11-26-12-6-20;1-3-2/h2-4,13-14H,5-12H2,1H3,(H2,21,25);1H,2H3
InChIKeyKPOCXLHCNOPEBC-UHFFFAOYSA-N
XLogP3.56
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne with MolForge

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Related Compounds

4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide
CID 142825072
3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid
CID 79156493
1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 1267684
4-[4-[1-(3-methylphenyl)triazol-4-yl]-1,3-thiazol-2-yl]morpholine
CID 166230979
4-(3-methoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 162011689
4-phenyl-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 14573306
3-methyl-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]butanamide
CID 810349
4-(2-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole
CID 160977428
1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907711
2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole
CID 68729592
4-(4-phenyl-1,3-thiazol-2-yl)-N,N-dipropylpiperazine-1-carboxamide
CID 57199831
1-[4-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 67236104

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne?
The IUPAC name of 4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne (CID 142824936) is 4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne.
What is the SMILES notation for 4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne?
The canonical SMILES for 4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne is C#CC.Cc1cccc(-c2csc(N3CCN(SC4(C(N)=O)CCOCC4)CC3)n2)c1.
What is the InChIKey of 4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne?
The InChIKey is KPOCXLHCNOPEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S2.C3H4/c1-15-3-2-4-16(13-15)17-14-27-19(22-17)23-7-9-24(10-8-23)28-20(18(21)25)5-11-26-12-6-20;1-3-2/h2-4,13-14H,5-12H2,1H3,(H2,21,25);1H,2H3.
What are the key properties of 4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne?
4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne has a molecular weight of 458.65 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne is sourced from PubChem (CID 142824936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).