tert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate

C26H29ClFN4O8PS — CID 67546064

IUPACtert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OCC(COP(=O)(O)O)NC(=O)OC(C)(C)C)cc3Cl)s2)cc1C#N
InChIInChI=1S/C26H29ClFN4O8PS/c1-14(2)39-21-7-6-15(8-16(21)11-29)23-31-32-24(42-23)18-9-20(28)22(10-19(18)27)37-12-17(13-38-41(34,35)36)30-25(33)40-26(3,4)5/h6-10,14,17H,12-13H2,1-5H3,(H,30,33)(H2,34,35,36)
InChIKeySVRRTCQJDPRVBL-UHFFFAOYSA-N
MW643.03 g/mol
LogP5.70
Rot. Bonds11

About tert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate

tert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate (PubChem CID 67546064) has the molecular formula C26H29ClFN4O8PS and a molecular weight of 643.03 g/mol. Its IUPAC name is tert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate
PubChem CID67546064
Molecular FormulaC26H29ClFN4O8PS
Molecular Weight643.03 g/mol
Exact Mass642.11
IUPAC Nametert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OCC(COP(=O)(O)O)NC(=O)OC(C)(C)C)cc3Cl)s2)cc1C#N
InChIInChI=1S/C26H29ClFN4O8PS/c1-14(2)39-21-7-6-15(8-16(21)11-29)23-31-32-24(42-23)18-9-20(28)22(10-19(18)27)37-12-17(13-38-41(34,35)36)30-25(33)40-26(3,4)5/h6-10,14,17H,12-13H2,1-5H3,(H,30,33)(H2,34,35,36)
InChIKeySVRRTCQJDPRVBL-UHFFFAOYSA-N
XLogP5.70
TPSA173.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.03
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate (CID 67546064) is tert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OCC(COP(=O)(O)O)NC(=O)OC(C)(C)C)cc3Cl)s2)cc1C#N.
What is the InChIKey of tert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate?
The InChIKey is SVRRTCQJDPRVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN4O8PS/c1-14(2)39-21-7-6-15(8-16(21)11-29)23-31-32-24(42-23)18-9-20(28)22(10-19(18)27)37-12-17(13-38-41(34,35)36)30-25(33)40-26(3,4)5/h6-10,14,17H,12-13H2,1-5H3,(H,30,33)(H2,34,35,36).
What are the key properties of tert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate?
tert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate has a molecular weight of 643.03 g/mol, XLogP of 5.70, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]-3-phosphonooxypropan-2-yl]carbamate is sourced from PubChem (CID 67546064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).