2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide

C22H27N5O2S2 — CID 53252429

IUPAC2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide
SMILESCCCNC(=O)c1ccc2nc(N3CCN(C(=O)[C@@H](N)Cc4cccs4)CC3)sc2c1
InChIInChI=1S/C22H27N5O2S2/c1-2-7-24-20(28)15-5-6-18-19(13-15)31-22(25-18)27-10-8-26(9-11-27)21(29)17(23)14-16-4-3-12-30-16/h3-6,12-13,17H,2,7-11,14,23H2,1H3,(H,24,28)/t17-/m0/s1
InChIKeyDVTPEPAZWJPTQQ-KRWDZBQOSA-N
MW457.63 g/mol
LogP2.72
Rot. Bonds7

About 2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide

2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide (PubChem CID 53252429) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is 2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide
PubChem CID53252429
Molecular FormulaC22H27N5O2S2
Molecular Weight457.63 g/mol
Exact Mass457.16
IUPAC Name2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide
SMILESCCCNC(=O)c1ccc2nc(N3CCN(C(=O)[C@@H](N)Cc4cccs4)CC3)sc2c1
InChIInChI=1S/C22H27N5O2S2/c1-2-7-24-20(28)15-5-6-18-19(13-15)31-22(25-18)27-10-8-26(9-11-27)21(29)17(23)14-16-4-3-12-30-16/h3-6,12-13,17H,2,7-11,14,23H2,1H3,(H,24,28)/t17-/m0/s1
InChIKeyDVTPEPAZWJPTQQ-KRWDZBQOSA-N
XLogP2.72
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide (CID 53252429) is 2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide is CCCNC(=O)c1ccc2nc(N3CCN(C(=O)[C@@H](N)Cc4cccs4)CC3)sc2c1.
What is the InChIKey of 2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is DVTPEPAZWJPTQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c1-2-7-24-20(28)15-5-6-18-19(13-15)31-22(25-18)27-10-8-26(9-11-27)21(29)17(23)14-16-4-3-12-30-16/h3-6,12-13,17H,2,7-11,14,23H2,1H3,(H,24,28)/t17-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide?
2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 457.63 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53252429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).