2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide

C27H28N6O3S — CID 138632227

IUPAC2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCN1CCN(C(=O)c2ccc(-c3ccc4nc(C(C#N)C(=O)NCC(=O)NC5CC5)sc4c3)cc2)CC1
InChIInChI=1S/C27H28N6O3S/c1-32-10-12-33(13-11-32)27(36)18-4-2-17(3-5-18)19-6-9-22-23(14-19)37-26(31-22)21(15-28)25(35)29-16-24(34)30-20-7-8-20/h2-6,9,14,20-21H,7-8,10-13,16H2,1H3,(H,29,35)(H,30,34)
InChIKeyIVIUMQUPVJDECZ-UHFFFAOYSA-N
MW516.63 g/mol
LogP2.35
Rot. Bonds7

About 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide

2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 138632227) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID138632227
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCN1CCN(C(=O)c2ccc(-c3ccc4nc(C(C#N)C(=O)NCC(=O)NC5CC5)sc4c3)cc2)CC1
InChIInChI=1S/C27H28N6O3S/c1-32-10-12-33(13-11-32)27(36)18-4-2-17(3-5-18)19-6-9-22-23(14-19)37-26(31-22)21(15-28)25(35)29-16-24(34)30-20-7-8-20/h2-6,9,14,20-21H,7-8,10-13,16H2,1H3,(H,29,35)(H,30,34)
InChIKeyIVIUMQUPVJDECZ-UHFFFAOYSA-N
XLogP2.35
TPSA118.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide (CID 138632227) is 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide is CN1CCN(C(=O)c2ccc(-c3ccc4nc(C(C#N)C(=O)NCC(=O)NC5CC5)sc4c3)cc2)CC1.
What is the InChIKey of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is IVIUMQUPVJDECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-32-10-12-33(13-11-32)27(36)18-4-2-17(3-5-18)19-6-9-22-23(14-19)37-26(31-22)21(15-28)25(35)29-16-24(34)30-20-7-8-20/h2-6,9,14,20-21H,7-8,10-13,16H2,1H3,(H,29,35)(H,30,34).
What are the key properties of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 516.63 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 138632227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).