N-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C25H34ClN7O3S2 — CID 88926925

IUPACN-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESC[C@H](CCC(CCNC(=O)c1nc2c(s1)CN(C)CC2)C(=O)N(C)C)NC(=O)C(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C25H34ClN7O3S2/c1-15(29-21(34)23(37)31-20-8-7-17(26)13-28-20)5-6-16(25(36)32(2)3)9-11-27-22(35)24-30-18-10-12-33(4)14-19(18)38-24/h7-8,13,15-16H,5-6,9-12,14H2,1-4H3,(H,27,35)(H,29,34)(H,28,31,37)/t15-,16?/m1/s1
InChIKeyXHPXSDQWRKPSOM-AAFJCEBUSA-N
MW580.18 g/mol
LogP2.73
Rot. Bonds10

About N-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 88926925) has the molecular formula C25H34ClN7O3S2 and a molecular weight of 580.18 g/mol. Its IUPAC name is N-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID88926925
Molecular FormulaC25H34ClN7O3S2
Molecular Weight580.18 g/mol
Exact Mass579.19
IUPAC NameN-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESC[C@H](CCC(CCNC(=O)c1nc2c(s1)CN(C)CC2)C(=O)N(C)C)NC(=O)C(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C25H34ClN7O3S2/c1-15(29-21(34)23(37)31-20-8-7-17(26)13-28-20)5-6-16(25(36)32(2)3)9-11-27-22(35)24-30-18-10-12-33(4)14-19(18)38-24/h7-8,13,15-16H,5-6,9-12,14H2,1-4H3,(H,27,35)(H,29,34)(H,28,31,37)/t15-,16?/m1/s1
InChIKeyXHPXSDQWRKPSOM-AAFJCEBUSA-N
XLogP2.73
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.18
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide with MolForge

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Related Compounds

N'-(5-chloro-2-pyridinyl)-N-[4-methyl-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pentyl]oxamide
CID 58893955
N'-(5-chloro-2-pyridinyl)-N-[3-[methoxy(methyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide
CID 10346231
N-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 87853069
N-[3-[[2-(4-chloroanilino)-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58893711
N-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide
CID 10256188
N'-(5-chloro-2-pyridinyl)-N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide
CID 10392755
N-[3-[[2-[4-chloro-2-(dimethylcarbamoyl)anilino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58893653
N-[3-anilino-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide
CID 10370097
methyl (3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate
CID 11965257
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
CID 88880390
N'-(5-chloro-2-pyridinyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide
CID 58893758
N'-(5-chloro-2-pyridinyl)-N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]oxamide
CID 10437513

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 88926925) is N-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is C[C@H](CCC(CCNC(=O)c1nc2c(s1)CN(C)CC2)C(=O)N(C)C)NC(=O)C(=S)Nc1ccc(Cl)cn1.
What is the InChIKey of N-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is XHPXSDQWRKPSOM-AAFJCEBUSA-N. The full InChI is InChI=1S/C25H34ClN7O3S2/c1-15(29-21(34)23(37)31-20-8-7-17(26)13-28-20)5-6-16(25(36)32(2)3)9-11-27-22(35)24-30-18-10-12-33(4)14-19(18)38-24/h7-8,13,15-16H,5-6,9-12,14H2,1-4H3,(H,27,35)(H,29,34)(H,28,31,37)/t15-,16?/m1/s1.
What are the key properties of N-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 580.18 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-6-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneacetyl]amino]-3-(dimethylcarbamoyl)heptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 88926925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).