(2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide

C26H25N5O2S — CID 42191799

IUPAC(2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1nc2cc(NC(=O)[C@H]3CC34CCN(C(=O)c3cnn(-c5ccccc5)c3)CC4)ccc2s1
InChIInChI=1S/C26H25N5O2S/c1-17-28-22-13-19(7-8-23(22)34-17)29-24(32)21-14-26(21)9-11-30(12-10-26)25(33)18-15-27-31(16-18)20-5-3-2-4-6-20/h2-8,13,15-16,21H,9-12,14H2,1H3,(H,29,32)/t21-/m1/s1
InChIKeyFWCHGMBPVLEWGP-OAQYLSRUSA-N
MW471.59 g/mol
LogP4.67
Rot. Bonds4

About (2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42191799) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is (2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID42191799
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name(2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1nc2cc(NC(=O)[C@H]3CC34CCN(C(=O)c3cnn(-c5ccccc5)c3)CC4)ccc2s1
InChIInChI=1S/C26H25N5O2S/c1-17-28-22-13-19(7-8-23(22)34-17)29-24(32)21-14-26(21)9-11-30(12-10-26)25(33)18-15-27-31(16-18)20-5-3-2-4-6-20/h2-8,13,15-16,21H,9-12,14H2,1H3,(H,29,32)/t21-/m1/s1
InChIKeyFWCHGMBPVLEWGP-OAQYLSRUSA-N
XLogP4.67
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45170481
N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126462135
6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45192877
6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45165890
(2R)-N-(3,4-difluorophenyl)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42246673
N-(4-pyrazol-1-ylphenyl)-6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45208768
azepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 60667576
N-(2-methyl-1,3-benzothiazol-5-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)azetidine-3-carboxamide
CID 90511577
methyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 95711849
(2R)-6-[(E)-2-methylbut-2-enoyl]-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 26329891
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 9162740
(2S,3R)-5-benzoyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492920

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 42191799) is (2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide is Cc1nc2cc(NC(=O)[C@H]3CC34CCN(C(=O)c3cnn(-c5ccccc5)c3)CC4)ccc2s1.
What is the InChIKey of (2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is FWCHGMBPVLEWGP-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-17-28-22-13-19(7-8-23(22)34-17)29-24(32)21-14-26(21)9-11-30(12-10-26)25(33)18-15-27-31(16-18)20-5-3-2-4-6-20/h2-8,13,15-16,21H,9-12,14H2,1H3,(H,29,32)/t21-/m1/s1.
What are the key properties of (2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42191799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).