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

C32H37N7O3S — CID 170674668

IUPAC3-[(2S)-2-methyl-4-(4-methylpyridine-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)c6cc(C)ccn6)C[C@@H]5C)C4)sc3c2)cn1
InChIInChI=1S/C32H37N7O3S/c1-4-11-42-19-29-34-16-24(17-35-29)22-5-6-26-28(15-22)43-32(36-26)37-30(40)23-13-25(14-23)39-10-9-38(18-21(39)3)31(41)27-12-20(2)7-8-33-27/h5-8,12,15-17,21,23,25H,4,9-11,13-14,18-19H2,1-3H3,(H,36,37,40)/t21-,23?,25?/m0/s1
InChIKeyFSDZCEHGNLKGKW-QDBMRNDTSA-N
MW599.76 g/mol
LogP4.95
Rot. Bonds9

About 3-[(2S)-2-methyl-4-(4-methylpyridine-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-(4-methylpyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 170674668) has the molecular formula C32H37N7O3S and a molecular weight of 599.76 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-4-(4-methylpyridine-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-(4-methylpyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
PubChem CID170674668
Molecular FormulaC32H37N7O3S
Molecular Weight599.76 g/mol
Exact Mass599.27
IUPAC Name3-[(2S)-2-methyl-4-(4-methylpyridine-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)c6cc(C)ccn6)C[C@@H]5C)C4)sc3c2)cn1
InChIInChI=1S/C32H37N7O3S/c1-4-11-42-19-29-34-16-24(17-35-29)22-5-6-26-28(15-22)43-32(36-26)37-30(40)23-13-25(14-23)39-10-9-38(18-21(39)3)31(41)27-12-20(2)7-8-33-27/h5-8,12,15-17,21,23,25H,4,9-11,13-14,18-19H2,1-3H3,(H,36,37,40)/t21-,23?,25?/m0/s1
InChIKeyFSDZCEHGNLKGKW-QDBMRNDTSA-N
XLogP4.95
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.76
LogP ≤ 54.95
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-(4-methylpyridine-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-(4-methylpyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (CID 170674668) is 3-[(2S)-2-methyl-4-(4-methylpyridine-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-(4-methylpyridine-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-(4-methylpyridine-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)c6cc(C)ccn6)C[C@@H]5C)C4)sc3c2)cn1.
What is the InChIKey of 3-[(2S)-2-methyl-4-(4-methylpyridine-2-carbonyl)piperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The InChIKey is FSDZCEHGNLKGKW-QDBMRNDTSA-N. The full InChI is InChI=1S/C32H37N7O3S/c1-4-11-42-19-29-34-16-24(17-35-29)22-5-6-26-28(15-22)43-32(36-26)37-30(40)23-13-25(14-23)39-10-9-38(18-21(39)3)31(41)27-12-20(2)7-8-33-27/h5-8,12,15-17,21,23,25H,4,9-11,13-14,18-19H2,1-3H3,(H,36,37,40)/t21-,23?,25?/m0/s1.
What are the key properties of 3-[(2S)-2-methyl-4-(4-methylpyridine-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-(4-methylpyridine-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 599.76 g/mol, XLogP of 4.95, 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-(4-methylpyridine-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 170674668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).