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

C24H30ClN7O4S2 — CID 58893653

IUPACN-[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
SMILESCN1CCc2nc(C(=O)NC(CNC(=S)C(=O)Nc3ccc(Cl)cc3C(=O)N(C)C)C(=O)N(C)C)sc2C1
InChIInChI=1S/C24H30ClN7O4S2/c1-30(2)23(35)14-10-13(25)6-7-15(14)27-19(33)21(37)26-11-17(24(36)31(3)4)28-20(34)22-29-16-8-9-32(5)12-18(16)38-22/h6-7,10,17H,8-9,11-12H2,1-5H3,(H,26,37)(H,27,33)(H,28,34)
InChIKeyMFBHSSHBPBCNIH-UHFFFAOYSA-N
MW580.14 g/mol
LogP1.23
Rot. Bonds7

About 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

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 (PubChem CID 58893653) has the molecular formula C24H30ClN7O4S2 and a molecular weight of 580.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID58893653
Molecular FormulaC24H30ClN7O4S2
Molecular Weight580.14 g/mol
Exact Mass579.15
IUPAC NameN-[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
SMILESCN1CCc2nc(C(=O)NC(CNC(=S)C(=O)Nc3ccc(Cl)cc3C(=O)N(C)C)C(=O)N(C)C)sc2C1
InChIInChI=1S/C24H30ClN7O4S2/c1-30(2)23(35)14-10-13(25)6-7-15(14)27-19(33)21(37)26-11-17(24(36)31(3)4)28-20(34)22-29-16-8-9-32(5)12-18(16)38-22/h6-7,10,17H,8-9,11-12H2,1-5H3,(H,26,37)(H,27,33)(H,28,34)
InChIKeyMFBHSSHBPBCNIH-UHFFFAOYSA-N
XLogP1.23
TPSA126.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.14
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2nc(C(=O)NC(CNC(=S)C(=O)Nc3ccc(Cl)cc3C(=O)N(C)C)C(=O)N(C)C)sc2C1.
What is the InChIKey of 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?
The InChIKey is MFBHSSHBPBCNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O4S2/c1-30(2)23(35)14-10-13(25)6-7-15(14)27-19(33)21(37)26-11-17(24(36)31(3)4)28-20(34)22-29-16-8-9-32(5)12-18(16)38-22/h6-7,10,17H,8-9,11-12H2,1-5H3,(H,26,37)(H,27,33)(H,28,34).
What are the key properties of 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?
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 has a molecular weight of 580.14 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58893653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).