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

C31H34FN7O3S — CID 170674729

IUPAC3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-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(F)ccn6)C[C@@H]5C)C4)sc3c2)cn1
InChIInChI=1S/C31H34FN7O3S/c1-3-10-42-18-28-34-15-22(16-35-28)20-4-5-25-27(13-20)43-31(36-25)37-29(40)21-11-24(12-21)39-9-8-38(17-19(39)2)30(41)26-14-23(32)6-7-33-26/h4-7,13-16,19,21,24H,3,8-12,17-18H2,1-2H3,(H,36,37,40)/t19-,21?,24?/m0/s1
InChIKeyUDXMQVDTHCWMDA-RNQSCQIESA-N
MW603.72 g/mol
LogP4.78
Rot. Bonds9

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

3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 170674729) has the molecular formula C31H34FN7O3S and a molecular weight of 603.72 g/mol. Its IUPAC name is 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
PubChem CID170674729
Molecular FormulaC31H34FN7O3S
Molecular Weight603.72 g/mol
Exact Mass603.24
IUPAC Name3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-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(F)ccn6)C[C@@H]5C)C4)sc3c2)cn1
InChIInChI=1S/C31H34FN7O3S/c1-3-10-42-18-28-34-15-22(16-35-28)20-4-5-25-27(13-20)43-31(36-25)37-29(40)21-11-24(12-21)39-9-8-38(17-19(39)2)30(41)26-14-23(32)6-7-33-26/h4-7,13-16,19,21,24H,3,8-12,17-18H2,1-2H3,(H,36,37,40)/t19-,21?,24?/m0/s1
InChIKeyUDXMQVDTHCWMDA-RNQSCQIESA-N
XLogP4.78
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide with MolForge

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Related Compounds

[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
US20230303553, Example 51
CID 169073871
6-Morpholin-4-yl-2-phenyl-pyrimidine-4-carboxylic acid (2-thiazolo[5,4-b]pyridin-2-yl-phenyl)-amide
CID 58101566
6'-Amino-N-[2-(4-morpholinyl)-6-benzothiazolyl][2,3'-bipyridine]-6-carboxamide
CID 71506869
US20230303553, Example 23
CID 169073861
US20230303553, Example 29
CID 169073870
US20230303553, Example 46
CID 169073879
US20230303553, Example 5
CID 169073893
US20230303553, Example 47
CID 169073897
US20230303553, Example 18
CID 169073902
US20240025893, Example b-04-46
CID 170674803
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylpyridine-2-carboxamide
CID 4783607

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (CID 170674729) is 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-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)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-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(F)ccn6)C[C@@H]5C)C4)sc3c2)cn1.
What is the InChIKey of 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The InChIKey is UDXMQVDTHCWMDA-RNQSCQIESA-N. The full InChI is InChI=1S/C31H34FN7O3S/c1-3-10-42-18-28-34-15-22(16-35-28)20-4-5-25-27(13-20)43-31(36-25)37-29(40)21-11-24(12-21)39-9-8-38(17-19(39)2)30(41)26-14-23(32)6-7-33-26/h4-7,13-16,19,21,24H,3,8-12,17-18H2,1-2H3,(H,36,37,40)/t19-,21?,24?/m0/s1.
What are the key properties of 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide has a molecular weight of 603.72 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170674729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).