N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide

C26H29N7O3S — CID 142197715

IUPACN-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide
SMILESCc1ccc2cc(C(=O)N[C@H]3CC[C@H](C(=O)N(C)C)C[C@H]3NC(=O)c3nc4c(s3)CN=CN4)ncc2c1
InChIInChI=1S/C26H29N7O3S/c1-14-4-5-15-9-20(28-11-17(15)8-14)23(34)30-18-7-6-16(26(36)33(2)3)10-19(18)31-24(35)25-32-22-21(37-25)12-27-13-29-22/h4-5,8-9,11,13,16,18-19H,6-7,10,12H2,1-3H3,(H,27,29)(H,30,34)(H,31,35)/t16-,18-,19+/m0/s1
InChIKeyIUBVKEJEYXGKPQ-YTQUADARSA-N
MW519.63 g/mol
LogP2.74
Rot. Bonds5

About N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide

N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide (PubChem CID 142197715) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide
PubChem CID142197715
Molecular FormulaC26H29N7O3S
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC NameN-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide
SMILESCc1ccc2cc(C(=O)N[C@H]3CC[C@H](C(=O)N(C)C)C[C@H]3NC(=O)c3nc4c(s3)CN=CN4)ncc2c1
InChIInChI=1S/C26H29N7O3S/c1-14-4-5-15-9-20(28-11-17(15)8-14)23(34)30-18-7-6-16(26(36)33(2)3)10-19(18)31-24(35)25-32-22-21(37-25)12-27-13-29-22/h4-5,8-9,11,13,16,18-19H,6-7,10,12H2,1-3H3,(H,27,29)(H,30,34)(H,31,35)/t16-,18-,19+/m0/s1
InChIKeyIUBVKEJEYXGKPQ-YTQUADARSA-N
XLogP2.74
TPSA128.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide with MolForge

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Related Compounds

N-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide
CID 67056845
N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride
CID 67056841
N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 70895931
N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride
CID 67056619
N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethanethioyl]amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 87513112
N-[(1S,2R,4S)-2-amino-4-[ethyl(methyl)carbamoyl]cyclohexyl]-7-chloroisoquinoline-3-carboxamide
CID 59677005
N-[(1R,2S,5S)-2-benzamido-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 173121522
N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride
CID 162337713
N-[5-(dimethylcarbamoyl)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 75041215
N-(2-azabicyclo[2.2.1]heptan-6-yl)-6-methylisoquinoline-3-carboxamide
CID 22243648
N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 87508748
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-5-oxido-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carbonyl)amino]cyclohexyl]oxamide
CID 118753693

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide (CID 142197715) is N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide is Cc1ccc2cc(C(=O)N[C@H]3CC[C@H](C(=O)N(C)C)C[C@H]3NC(=O)c3nc4c(s3)CN=CN4)ncc2c1.
What is the InChIKey of N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide?
The InChIKey is IUBVKEJEYXGKPQ-YTQUADARSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-14-4-5-15-9-20(28-11-17(15)8-14)23(34)30-18-7-6-16(26(36)33(2)3)10-19(18)31-24(35)25-32-22-21(37-25)12-27-13-29-22/h4-5,8-9,11,13,16,18-19H,6-7,10,12H2,1-3H3,(H,27,29)(H,30,34)(H,31,35)/t16-,18-,19+/m0/s1.
What are the key properties of N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide?
N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[(7-methylisoquinoline-3-carbonyl)amino]cyclohexyl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 142197715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).