1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide

C25H31ClN6O4S — CID 59001542

IUPAC1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
SMILESCN(C(=O)c1nn(C(C)(C)C)c2nc(NC(=O)c3cccc(Cl)c3)sc12)[C@@H]1COC[C@H]1N1CCOCC1
InChIInChI=1S/C25H31ClN6O4S/c1-25(2,3)32-21-20(37-24(27-21)28-22(33)15-6-5-7-16(26)12-15)19(29-32)23(34)30(4)17-13-36-14-18(17)31-8-10-35-11-9-31/h5-7,12,17-18H,8-11,13-14H2,1-4H3,(H,27,28,33)/t17-,18-/m1/s1
InChIKeyRUVKFEYFUJWMGO-QZTJIDSGSA-N
MW547.08 g/mol
LogP3.33
Rot. Bonds5

About 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide

1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (PubChem CID 59001542) has the molecular formula C25H31ClN6O4S and a molecular weight of 547.08 g/mol. Its IUPAC name is 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
PubChem CID59001542
Molecular FormulaC25H31ClN6O4S
Molecular Weight547.08 g/mol
Exact Mass546.18
IUPAC Name1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
SMILESCN(C(=O)c1nn(C(C)(C)C)c2nc(NC(=O)c3cccc(Cl)c3)sc12)[C@@H]1COC[C@H]1N1CCOCC1
InChIInChI=1S/C25H31ClN6O4S/c1-25(2,3)32-21-20(37-24(27-21)28-22(33)15-6-5-7-16(26)12-15)19(29-32)23(34)30(4)17-13-36-14-18(17)31-8-10-35-11-9-31/h5-7,12,17-18H,8-11,13-14H2,1-4H3,(H,27,28,33)/t17-,18-/m1/s1
InChIKeyRUVKFEYFUJWMGO-QZTJIDSGSA-N
XLogP3.33
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.08
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(cyclopropylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 59001227
1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 59001480
1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 59001551
N-[1-tert-butyl-3-(pyrrolidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide
CID 59001282
N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide
CID 59001190
N-[1-tert-butyl-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide
CID 59001284
1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 59001419
N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
CID 59001226
5-benzamido-1-tert-butyl-N-[(2R)-1-hydroxypropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 59001482
3-chloro-N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]benzamide
CID 91969413
5-benzamido-1-tert-butyl-N-[(4-imidazol-1-ylphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 11698971
N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide
CID 1337096

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (CID 59001542) is 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is CN(C(=O)c1nn(C(C)(C)C)c2nc(NC(=O)c3cccc(Cl)c3)sc12)[C@@H]1COC[C@H]1N1CCOCC1.
What is the InChIKey of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The InChIKey is RUVKFEYFUJWMGO-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H31ClN6O4S/c1-25(2,3)32-21-20(37-24(27-21)28-22(33)15-6-5-7-16(26)12-15)19(29-32)23(34)30(4)17-13-36-14-18(17)31-8-10-35-11-9-31/h5-7,12,17-18H,8-11,13-14H2,1-4H3,(H,27,28,33)/t17-,18-/m1/s1.
What are the key properties of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 547.08 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-methyl-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 59001542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).