(2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C21H20FN3O2S3 — CID 41398608

IUPAC(2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CSc2nnc(S[C@@H](C(=O)NC3CC3)c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C21H20FN3O2S3/c1-27-17-10-2-13(3-11-17)12-28-20-24-25-21(30-20)29-18(19(26)23-16-8-9-16)14-4-6-15(22)7-5-14/h2-7,10-11,16,18H,8-9,12H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyUCLMSFPUBGGAMP-GOSISDBHSA-N
MW461.61 g/mol
LogP5.09
Rot. Bonds9

About (2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

(2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 41398608) has the molecular formula C21H20FN3O2S3 and a molecular weight of 461.61 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name(2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID41398608
Molecular FormulaC21H20FN3O2S3
Molecular Weight461.61 g/mol
Exact Mass461.07
IUPAC Name(2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CSc2nnc(S[C@@H](C(=O)NC3CC3)c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C21H20FN3O2S3/c1-27-17-10-2-13(3-11-17)12-28-20-24-25-21(30-20)29-18(19(26)23-16-8-9-16)14-4-6-15(22)7-5-14/h2-7,10-11,16,18H,8-9,12H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyUCLMSFPUBGGAMP-GOSISDBHSA-N
XLogP5.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-cyclopropyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557388
(2R)-N-cyclopropyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557391
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 16601947
N-cyclopentyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7820236
N-cycloheptyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7898049
(2S)-N-cyclopropyl-2-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 40790129
2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1272993
N-cyclopropyl-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 16589423
(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557382
(2R)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557383
N-cyclopropyl-2-(4-fluorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 17444085
(2S)-N-cyclopropyl-2-(4-fluorophenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 40790131

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of (2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 41398608) is (2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for (2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for (2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccc(CSc2nnc(S[C@@H](C(=O)NC3CC3)c3ccc(F)cc3)s2)cc1.
What is the InChIKey of (2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is UCLMSFPUBGGAMP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20FN3O2S3/c1-27-17-10-2-13(3-11-17)12-28-20-24-25-21(30-20)29-18(19(26)23-16-8-9-16)14-4-6-15(22)7-5-14/h2-7,10-11,16,18H,8-9,12H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of (2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
(2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 461.61 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 41398608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).