3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

C31H35N7O3S — CID 170674794

IUPAC3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
SMILESCCCOCc1ncc(-c2ccc3nc(NC(=O)C4CC(N5CCN(C(=O)c6ccccn6)C[C@@H]5C)C4)sc3c2)cn1
InChIInChI=1S/C31H35N7O3S/c1-3-12-41-19-28-33-16-23(17-34-28)21-7-8-25-27(15-21)42-31(35-25)36-29(39)22-13-24(14-22)38-11-10-37(18-20(38)2)30(40)26-6-4-5-9-32-26/h4-9,15-17,20,22,24H,3,10-14,18-19H2,1-2H3,(H,35,36,39)/t20-,22?,24?/m0/s1
InChIKeyUVPSBOYTSHLTDJ-INVBSJAUSA-N
MW585.73 g/mol
LogP4.64
Rot. Bonds9

About 3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 170674794) has the molecular formula C31H35N7O3S and a molecular weight of 585.73 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
PubChem CID170674794
Molecular FormulaC31H35N7O3S
Molecular Weight585.73 g/mol
Exact Mass585.25
IUPAC Name3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
SMILESCCCOCc1ncc(-c2ccc3nc(NC(=O)C4CC(N5CCN(C(=O)c6ccccn6)C[C@@H]5C)C4)sc3c2)cn1
InChIInChI=1S/C31H35N7O3S/c1-3-12-41-19-28-33-16-23(17-34-28)21-7-8-25-27(15-21)42-31(35-25)36-29(39)22-13-24(14-22)38-11-10-37(18-20(38)2)30(40)26-6-4-5-9-32-26/h4-9,15-17,20,22,24H,3,10-14,18-19H2,1-2H3,(H,35,36,39)/t20-,22?,24?/m0/s1
InChIKeyUVPSBOYTSHLTDJ-INVBSJAUSA-N
XLogP4.64
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (CID 170674794) is 3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is CCCOCc1ncc(-c2ccc3nc(NC(=O)C4CC(N5CCN(C(=O)c6ccccn6)C[C@@H]5C)C4)sc3c2)cn1.
What is the InChIKey of 3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The InChIKey is UVPSBOYTSHLTDJ-INVBSJAUSA-N. The full InChI is InChI=1S/C31H35N7O3S/c1-3-12-41-19-28-33-16-23(17-34-28)21-7-8-25-27(15-21)42-31(35-25)36-29(39)22-13-24(14-22)38-11-10-37(18-20(38)2)30(40)26-6-4-5-9-32-26/h4-9,15-17,20,22,24H,3,10-14,18-19H2,1-2H3,(H,35,36,39)/t20-,22?,24?/m0/s1.
What are the key properties of 3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide has a molecular weight of 585.73 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170674794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).