N-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide

C23H25ClN6O4S — CID 123190728

IUPACN-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide
SMILES[H]/N=C(\N)C1(S(=O)(=O)C2CCOc3ncc(NC(=O)c4nc5ccc(Cl)cn5c4C)cc3C2C)CC1
InChIInChI=1S/C23H25ClN6O4S/c1-12-16-9-15(28-20(31)19-13(2)30-11-14(24)3-4-18(30)29-19)10-27-21(16)34-8-5-17(12)35(32,33)23(6-7-23)22(25)26/h3-4,9-12,17H,5-8H2,1-2H3,(H3,25,26)(H,28,31)
InChIKeyPIXMKZJASLZPKM-UHFFFAOYSA-N
MW517.01 g/mol
LogP3.08
Rot. Bonds5

About N-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide

N-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 123190728) has the molecular formula C23H25ClN6O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is N-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID123190728
Molecular FormulaC23H25ClN6O4S
Molecular Weight517.01 g/mol
Exact Mass516.13
IUPAC NameN-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide
SMILES[H]/N=C(\N)C1(S(=O)(=O)C2CCOc3ncc(NC(=O)c4nc5ccc(Cl)cn5c4C)cc3C2C)CC1
InChIInChI=1S/C23H25ClN6O4S/c1-12-16-9-15(28-20(31)19-13(2)30-11-14(24)3-4-18(30)29-19)10-27-21(16)34-8-5-17(12)35(32,33)23(6-7-23)22(25)26/h3-4,9-12,17H,5-8H2,1-2H3,(H3,25,26)(H,28,31)
InChIKeyPIXMKZJASLZPKM-UHFFFAOYSA-N
XLogP3.08
TPSA152.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.01
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide (CID 123190728) is N-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide is [H]/N=C(\N)C1(S(=O)(=O)C2CCOc3ncc(NC(=O)c4nc5ccc(Cl)cn5c4C)cc3C2C)CC1.
What is the InChIKey of N-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is PIXMKZJASLZPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O4S/c1-12-16-9-15(28-20(31)19-13(2)30-11-14(24)3-4-18(30)29-19)10-27-21(16)34-8-5-17(12)35(32,33)23(6-7-23)22(25)26/h3-4,9-12,17H,5-8H2,1-2H3,(H3,25,26)(H,28,31).
What are the key properties of N-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide?
N-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 517.01 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-carbamimidoylcyclopropyl)sulfonyl-5-methyl-2,3,4,5-tetrahydrooxepino[2,3-b]pyridin-7-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 123190728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).