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

C28H30N6O3S — CID 138632638

IUPAC2-cyano-N-[2-(cyclobutylamino)-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)NC5CCC5)sc4c3)cc2)CC1
InChIInChI=1S/C28H30N6O3S/c1-33-11-13-34(14-12-33)28(37)19-7-5-18(6-8-19)20-9-10-23-24(15-20)38-27(32-23)22(16-29)26(36)30-17-25(35)31-21-3-2-4-21/h5-10,15,21-22H,2-4,11-14,17H2,1H3,(H,30,36)(H,31,35)
InChIKeyKDXNZYNRYYPCDU-UHFFFAOYSA-N
MW530.65 g/mol
LogP2.74
Rot. Bonds7

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

2-cyano-N-[2-(cyclobutylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 138632638) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-cyano-N-[2-(cyclobutylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-(cyclobutylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID138632638
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name2-cyano-N-[2-(cyclobutylamino)-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)NC5CCC5)sc4c3)cc2)CC1
InChIInChI=1S/C28H30N6O3S/c1-33-11-13-34(14-12-33)28(37)19-7-5-18(6-8-19)20-9-10-23-24(15-20)38-27(32-23)22(16-29)26(36)30-17-25(35)31-21-3-2-4-21/h5-10,15,21-22H,2-4,11-14,17H2,1H3,(H,30,36)(H,31,35)
InChIKeyKDXNZYNRYYPCDU-UHFFFAOYSA-N
XLogP2.74
TPSA118.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 52.74
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-(cyclobutylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-cyano-N-[2-(cyclobutylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide (CID 138632638) is 2-cyano-N-[2-(cyclobutylamino)-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-(cyclobutylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-cyano-N-[2-(cyclobutylamino)-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)NC5CCC5)sc4c3)cc2)CC1.
What is the InChIKey of 2-cyano-N-[2-(cyclobutylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is KDXNZYNRYYPCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-33-11-13-34(14-12-33)28(37)19-7-5-18(6-8-19)20-9-10-23-24(15-20)38-27(32-23)22(16-29)26(36)30-17-25(35)31-21-3-2-4-21/h5-10,15,21-22H,2-4,11-14,17H2,1H3,(H,30,36)(H,31,35).
What are the key properties of 2-cyano-N-[2-(cyclobutylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
2-cyano-N-[2-(cyclobutylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 530.65 g/mol, XLogP of 2.74, 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-(cyclobutylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 138632638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).