(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C22H30N4O2S2 — CID 95109656

IUPAC(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(C)C(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)NCCc2cccs2)CC3)CC1
InChIInChI=1S/C22H30N4O2S2/c1-15(2)21(28)25-9-11-26(12-10-25)22-24-18-6-5-16(14-19(18)30-22)20(27)23-8-7-17-4-3-13-29-17/h3-4,13,15-16H,5-12,14H2,1-2H3,(H,23,27)/t16-/m0/s1
InChIKeyLODQSIBKOHVFEE-INIZCTEOSA-N
MW446.64 g/mol
LogP2.97
Rot. Bonds6

About (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109656) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95109656
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC Name(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(C)C(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)NCCc2cccs2)CC3)CC1
InChIInChI=1S/C22H30N4O2S2/c1-15(2)21(28)25-9-11-26(12-10-25)22-24-18-6-5-16(14-19(18)30-22)20(27)23-8-7-17-4-3-13-29-17/h3-4,13,15-16H,5-12,14H2,1-2H3,(H,23,27)/t16-/m0/s1
InChIKeyLODQSIBKOHVFEE-INIZCTEOSA-N
XLogP2.97
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53203745
(6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95115252
(6S)-N-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109600
(6R)-N-(furan-2-ylmethyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109619
(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95115247
2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188342
(6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109617
(6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109574
(6R)-N-(2,3-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109611
2-methyl-1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one
CID 53188318
(6S)-N-(5-fluoro-2-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109642
(6R)-N-(3-fluoro-4-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109627

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109656) is (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CC(C)C(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)NCCc2cccs2)CC3)CC1.
What is the InChIKey of (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is LODQSIBKOHVFEE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-15(2)21(28)25-9-11-26(12-10-25)22-24-18-6-5-16(14-19(18)30-22)20(27)23-8-7-17-4-3-13-29-17/h3-4,13,15-16H,5-12,14H2,1-2H3,(H,23,27)/t16-/m0/s1.
What are the key properties of (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 446.64 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).