benzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate

C37H44FN3O5S — CID 59158016

IUPACbenzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate
SMILESO=C(OCc1ccccc1)N(CCC(=O)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1)CCc1cccc(F)c1
InChIInChI=1S/C37H44FN3O5S/c38-30-15-10-13-27(25-30)20-23-40(37(45)46-26-28-11-4-1-5-12-28)24-21-33(43)41(31-16-7-2-8-17-31)22-9-3-6-14-29-18-19-32(42)34-35(29)47-36(44)39-34/h1,4-5,10-13,15,18-19,25,31,42H,2-3,6-9,14,16-17,20-24,26H2,(H,39,44)
InChIKeyAFCVHNMCYXEWMI-UHFFFAOYSA-N
MW661.84 g/mol
LogP7.58
Rot. Bonds15

About benzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate

benzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate (PubChem CID 59158016) has the molecular formula C37H44FN3O5S and a molecular weight of 661.84 g/mol. Its IUPAC name is benzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate
PubChem CID59158016
Molecular FormulaC37H44FN3O5S
Molecular Weight661.84 g/mol
Exact Mass661.30
IUPAC Namebenzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate
SMILESO=C(OCc1ccccc1)N(CCC(=O)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1)CCc1cccc(F)c1
InChIInChI=1S/C37H44FN3O5S/c38-30-15-10-13-27(25-30)20-23-40(37(45)46-26-28-11-4-1-5-12-28)24-21-33(43)41(31-16-7-2-8-17-31)22-9-3-6-14-29-18-19-32(42)34-35(29)47-36(44)39-34/h1,4-5,10-13,15,18-19,25,31,42H,2-3,6-9,14,16-17,20-24,26H2,(H,39,44)
InChIKeyAFCVHNMCYXEWMI-UHFFFAOYSA-N
XLogP7.58
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.84
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate (CID 59158016) is benzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate is O=C(OCc1ccccc1)N(CCC(=O)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1)CCc1cccc(F)c1.
What is the InChIKey of benzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate?
The InChIKey is AFCVHNMCYXEWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN3O5S/c38-30-15-10-13-27(25-30)20-23-40(37(45)46-26-28-11-4-1-5-12-28)24-21-33(43)41(31-16-7-2-8-17-31)22-9-3-6-14-29-18-19-32(42)34-35(29)47-36(44)39-34/h1,4-5,10-13,15,18-19,25,31,42H,2-3,6-9,14,16-17,20-24,26H2,(H,39,44).
What are the key properties of benzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate?
benzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate has a molecular weight of 661.84 g/mol, XLogP of 7.58, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[cyclohexyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-3-oxopropyl]-N-[2-(3-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 59158016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).