N-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide

C22H23F2N3O3S — CID 87713682

IUPACN-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESO=C(NOCC1CC1)N1N=C(c2cc(F)ccc2F)SC1(CCCO)c1ccccc1
InChIInChI=1S/C22H23F2N3O3S/c23-17-9-10-19(24)18(13-17)20-25-27(21(29)26-30-14-15-7-8-15)22(31-20,11-4-12-28)16-5-2-1-3-6-16/h1-3,5-6,9-10,13,15,28H,4,7-8,11-12,14H2,(H,26,29)
InChIKeyAYMVMYRAOMIOSG-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.35
Rot. Bonds8

About N-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide

N-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide (PubChem CID 87713682) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide
PubChem CID87713682
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC NameN-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESO=C(NOCC1CC1)N1N=C(c2cc(F)ccc2F)SC1(CCCO)c1ccccc1
InChIInChI=1S/C22H23F2N3O3S/c23-17-9-10-19(24)18(13-17)20-25-27(21(29)26-30-14-15-7-8-15)22(31-20,11-4-12-28)16-5-2-1-3-6-16/h1-3,5-6,9-10,13,15,28H,4,7-8,11-12,14H2,(H,26,29)
InChIKeyAYMVMYRAOMIOSG-UHFFFAOYSA-N
XLogP4.35
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate
CID 87713661
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67418242
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone
CID 11611689
5-(2,5-difluorophenyl)-N-hydroxy-2-(3-hydroxypropyl)-2-phenyl-N-propan-2-yl-1,3,4-thiadiazole-3-carboxamide
CID 87391683
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 68550694
3-[5-(2,5-difluorophenyl)-3-hydroxy-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 69142980
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N,N-diethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67415479
5-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 87391567
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone
CID 11662099
(2Z)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxyiminopropan-1-one
CID 11575315
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The IUPAC name of N-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide (CID 87713682) is N-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The canonical SMILES for N-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide is O=C(NOCC1CC1)N1N=C(c2cc(F)ccc2F)SC1(CCCO)c1ccccc1.
What is the InChIKey of N-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The InChIKey is AYMVMYRAOMIOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c23-17-9-10-19(24)18(13-17)20-25-27(21(29)26-30-14-15-7-8-15)22(31-20,11-4-12-28)16-5-2-1-3-6-16/h1-3,5-6,9-10,13,15,28H,4,7-8,11-12,14H2,(H,26,29).
What are the key properties of N-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
N-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide is sourced from PubChem (CID 87713682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).