N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C23H30ClN7O4S2 — CID 141224662

About N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 141224662) has the molecular formula C23H30ClN7O4S2 and a molecular weight of 568.13 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 141224662
• Molecular Formula: C23H30ClN7O4S2
• Molecular Weight: 568.13 g/mol
• Exact Mass: 567.15
• IUPAC Name: N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: COCC(=O)N1CC[C@H](NC(=O)C(S)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
• InChI: InChI=1S/C23H30ClN7O4S2/c1-30-7-5-15-17(11-30)37-23(28-15)21(34)27-16-10-31(19(32)12-35-2)8-6-14(16)26-20(33)22(36)29-18-4-3-13(24)9-25-18/h3-4,9,14,16,22,36H,5-8,10-12H2,1-2H3,(H,25,29)(H,26,33)(H,27,34)/t14-,16+,22?/m0/s1
• InChIKey: BMBGIMGCGNWQMH-KGALNUHUSA-N
• XLogP: 1.01
• TPSA: 128.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.13
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The IUPAC name of N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 141224662) is N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The canonical SMILES for N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is COCC(=O)N1CC[C@H](NC(=O)C(S)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1.

What is the InChIKey of N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The InChIKey is BMBGIMGCGNWQMH-KGALNUHUSA-N. The full InChI is InChI=1S/C23H30ClN7O4S2/c1-30-7-5-15-17(11-30)37-23(28-15)21(34)27-16-10-31(19(32)12-35-2)8-6-14(16)26-20(33)22(36)29-18-4-3-13(24)9-25-18/h3-4,9,14,16,22,36H,5-8,10-12H2,1-2H3,(H,25,29)(H,26,33)(H,27,34)/t14-,16+,22?/m0/s1.

What are the key properties of N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 568.13 g/mol, XLogP of 1.01, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 141224662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).