N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide

C26H33FN4O3S — CID 170362921

IUPACN-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide
SMILESCCOc1cc(N)c(/C=N/C2CCC(O)(C3CC3)CC2)cc1NC(=O)C1=CC=CC(C(C)F)=NS1
InChIInChI=1S/C26H33FN4O3S/c1-3-34-23-14-20(28)17(15-29-19-9-11-26(33,12-10-19)18-7-8-18)13-22(23)30-25(32)24-6-4-5-21(16(2)27)31-35-24/h4-6,13-16,18-19,33H,3,7-12,28H2,1-2H3,(H,30,32)/b29-15+
InChIKeyRZQWFJJSAHASCE-WKULSOCRSA-N
MW500.64 g/mol
LogP5.01
Rot. Bonds8

About N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide

N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide (PubChem CID 170362921) has the molecular formula C26H33FN4O3S and a molecular weight of 500.64 g/mol. Its IUPAC name is N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide
PubChem CID170362921
Molecular FormulaC26H33FN4O3S
Molecular Weight500.64 g/mol
Exact Mass500.23
IUPAC NameN-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide
SMILESCCOc1cc(N)c(/C=N/C2CCC(O)(C3CC3)CC2)cc1NC(=O)C1=CC=CC(C(C)F)=NS1
InChIInChI=1S/C26H33FN4O3S/c1-3-34-23-14-20(28)17(15-29-19-9-11-26(33,12-10-19)18-7-8-18)13-22(23)30-25(32)24-6-4-5-21(16(2)27)31-35-24/h4-6,13-16,18-19,33H,3,7-12,28H2,1-2H3,(H,30,32)/b29-15+
InChIKeyRZQWFJJSAHASCE-WKULSOCRSA-N
XLogP5.01
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide?
The IUPAC name of N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide (CID 170362921) is N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide.
What is the SMILES notation for N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide?
The canonical SMILES for N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide is CCOc1cc(N)c(/C=N/C2CCC(O)(C3CC3)CC2)cc1NC(=O)C1=CC=CC(C(C)F)=NS1.
What is the InChIKey of N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide?
The InChIKey is RZQWFJJSAHASCE-WKULSOCRSA-N. The full InChI is InChI=1S/C26H33FN4O3S/c1-3-34-23-14-20(28)17(15-29-19-9-11-26(33,12-10-19)18-7-8-18)13-22(23)30-25(32)24-6-4-5-21(16(2)27)31-35-24/h4-6,13-16,18-19,33H,3,7-12,28H2,1-2H3,(H,30,32)/b29-15+.
What are the key properties of N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide?
N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide has a molecular weight of 500.64 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide is sourced from PubChem (CID 170362921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).