[(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

C23H23ClN4OS — CID 71622266

IUPAC[(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(Cl)cn2)c(-c2ccccc2)s1
InChIInChI=1S/C23H23ClN4OS/c1-15-27-20(21(30-15)16-5-3-2-4-6-16)22(29)28-14-23(9-10-23)11-18(28)13-26-19-8-7-17(24)12-25-19/h2-8,12,18H,9-11,13-14H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyIVVCGJCJSFKKQR-SFHVURJKSA-N
MW438.98 g/mol
LogP5.27
Rot. Bonds5

About [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

[(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 71622266) has the molecular formula C23H23ClN4OS and a molecular weight of 438.98 g/mol. Its IUPAC name is [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID71622266
Molecular FormulaC23H23ClN4OS
Molecular Weight438.98 g/mol
Exact Mass438.13
IUPAC Name[(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(Cl)cn2)c(-c2ccccc2)s1
InChIInChI=1S/C23H23ClN4OS/c1-15-27-20(21(30-15)16-5-3-2-4-6-16)22(29)28-14-23(9-10-23)11-18(28)13-26-19-8-7-17(24)12-25-19/h2-8,12,18H,9-11,13-14H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyIVVCGJCJSFKKQR-SFHVURJKSA-N
XLogP5.27
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

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CID 10280735
N-Desmethyl edoxaban
CID 16661115
N-Monomethyl edoxaban
CID 59676785
N-alkylamide derivative 1
CID 118204326
N-(5-Chloro-2-pyridyl)-N'-[(1R,2R,4R)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
CID 11635624
3-phenyl-1-[(1R,5S)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 49862241
[(6S)-6-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 71603190
[(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 71603191
N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-1,3-thiazole-4-carboxamide
CID 118204277
N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 118204279
N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-1,3-thiazole-2-carboxamide
CID 118204291
[2-[5-Chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
CID 118204300

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 71622266) is [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(Cl)cn2)c(-c2ccccc2)s1.
What is the InChIKey of [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is IVVCGJCJSFKKQR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23ClN4OS/c1-15-27-20(21(30-15)16-5-3-2-4-6-16)22(29)28-14-23(9-10-23)11-18(28)13-26-19-8-7-17(24)12-25-19/h2-8,12,18H,9-11,13-14H2,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 438.98 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[[(5-chloro-2-pyridinyl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 71622266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).