N-cyclopropyl-N-[2-[4-[4-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide

C35H41N5O4S — CID 46852920

About N-cyclopropyl-N-[2-[4-[4-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide

N-cyclopropyl-N-[2-[4-[4-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide (PubChem CID 46852920) has the molecular formula C35H41N5O4S and a molecular weight of 627.81 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[4-[4-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[4-[4-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide
• PubChem CID: 46852920
• Molecular Formula: C35H41N5O4S
• Molecular Weight: 627.81 g/mol
• Exact Mass: 627.29
• IUPAC Name: N-cyclopropyl-N-[2-[4-[4-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide
• SMILES: CC(C)c1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N\O)cc3)cc2)c(CCN(C(=O)c2ccncc2)C2CC2)s1
• InChI: InChI=1S/C35H41N5O4S/c1-24(2)34-38-32(31(45-34)18-21-40(28-10-11-28)35(41)27-16-19-37-20-17-27)25-6-12-29(13-7-25)43-22-4-3-5-23-44-30-14-8-26(9-15-30)33(36)39-42/h6-9,12-17,19-20,24,28,42H,3-5,10-11,18,21-23H2,1-2H3,(H2,36,39)
• InChIKey: UTIZXAPWXLIHFG-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 123.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.81
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[4-[4-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide?

The IUPAC name of N-cyclopropyl-N-[2-[4-[4-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide (CID 46852920) is N-cyclopropyl-N-[2-[4-[4-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide.

What is the SMILES notation for N-cyclopropyl-N-[2-[4-[4-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide?

The canonical SMILES for N-cyclopropyl-N-[2-[4-[4-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide is CC(C)c1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N\O)cc3)cc2)c(CCN(C(=O)c2ccncc2)C2CC2)s1.

What is the InChIKey of N-cyclopropyl-N-[2-[4-[4-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide?

The InChIKey is UTIZXAPWXLIHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4S/c1-24(2)34-38-32(31(45-34)18-21-40(28-10-11-28)35(41)27-16-19-37-20-17-27)25-6-12-29(13-7-25)43-22-4-3-5-23-44-30-14-8-26(9-15-30)33(36)39-42/h6-9,12-17,19-20,24,28,42H,3-5,10-11,18,21-23H2,1-2H3,(H2,36,39).

What are the key properties of N-cyclopropyl-N-[2-[4-[4-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide?

N-cyclopropyl-N-[2-[4-[4-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide has a molecular weight of 627.81 g/mol, XLogP of 6.90, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[4-[4-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 46852920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).