2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide

C12H20N4O2S3 — CID 103414679

IUPAC2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(S(=O)(=O)c2cnc(C)s2)CC1
InChIInChI=1S/C12H20N4O2S3/c1-3-10(12(13)19)15-4-6-16(7-5-15)21(17,18)11-8-14-9(2)20-11/h8,10H,3-7H2,1-2H3,(H2,13,19)
InChIKeyGPSSFKFCNDUKIP-UHFFFAOYSA-N
MW348.52 g/mol
LogP0.82
Rot. Bonds5

About 2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide

2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide (PubChem CID 103414679) has the molecular formula C12H20N4O2S3 and a molecular weight of 348.52 g/mol. Its IUPAC name is 2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide
PubChem CID103414679
Molecular FormulaC12H20N4O2S3
Molecular Weight348.52 g/mol
Exact Mass348.07
IUPAC Name2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(S(=O)(=O)c2cnc(C)s2)CC1
InChIInChI=1S/C12H20N4O2S3/c1-3-10(12(13)19)15-4-6-16(7-5-15)21(17,18)11-8-14-9(2)20-11/h8,10H,3-7H2,1-2H3,(H2,13,19)
InChIKeyGPSSFKFCNDUKIP-UHFFFAOYSA-N
XLogP0.82
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-sulfonamide;hydrochloride
CID 120778825
2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-sulfonamide
CID 120778826
2-Methyl-5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazole
CID 58328431
2-Amino-ethanesulfonic acid (1-isopropyl-piperidin-4-yl)-thiazol-2-ylmethyl-amide
CID 66625026
5-(4-Methylpiperazin-1-yl)sulfonyl-1,3-thiazole
CID 91064755
N-tert-butyl-2-methyl-1,3-thiazole-5-sulfonamide
CID 103847837
2-Methyl-5-piperazin-1-ylsulfonyl-1,3-thiazole
CID 103951395
5-[(3-Ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole
CID 129269503
2-Methyl-5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole
CID 129269723
2-Methyl-5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-1,3-thiazole
CID 137444437
3-[(5S)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinan-2-yl]-N,N-diethylpropan-1-amine
CID 146620209
1-butylsulfonyl-N-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
CID 170623111

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide (CID 103414679) is 2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(S(=O)(=O)c2cnc(C)s2)CC1.
What is the InChIKey of 2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide?
The InChIKey is GPSSFKFCNDUKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S3/c1-3-10(12(13)19)15-4-6-16(7-5-15)21(17,18)11-8-14-9(2)20-11/h8,10H,3-7H2,1-2H3,(H2,13,19).
What are the key properties of 2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide?
2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide has a molecular weight of 348.52 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide is sourced from PubChem (CID 103414679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).