N-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

C19H19ClN4O3S2 — CID 4881913

IUPACN-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1nc2ncc(Cl)cc2[nH]1)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H19ClN4O3S2/c20-14-8-16-18(21-9-14)23-19(22-16)28-11-17(25)24(10-13-4-2-1-3-5-13)15-6-7-29(26,27)12-15/h1-5,8-9,15H,6-7,10-12H2,(H,21,22,23)
InChIKeyKLNNTRIZQCUQOR-UHFFFAOYSA-N
MW450.97 g/mol
LogP2.92
Rot. Bonds6

About N-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

N-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4881913) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is N-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4881913
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC NameN-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1nc2ncc(Cl)cc2[nH]1)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H19ClN4O3S2/c20-14-8-16-18(21-9-14)23-19(22-16)28-11-17(25)24(10-13-4-2-1-3-5-13)15-6-7-29(26,27)12-15/h1-5,8-9,15H,6-7,10-12H2,(H,21,22,23)
InChIKeyKLNNTRIZQCUQOR-UHFFFAOYSA-N
XLogP2.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4881913) is N-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CSc1nc2ncc(Cl)cc2[nH]1)N(Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is KLNNTRIZQCUQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c20-14-8-16-18(21-9-14)23-19(22-16)28-11-17(25)24(10-13-4-2-1-3-5-13)15-6-7-29(26,27)12-15/h1-5,8-9,15H,6-7,10-12H2,(H,21,22,23).
What are the key properties of N-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
N-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 450.97 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4881913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).