(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide

C20H19F2N5O2S3 — CID 41190196

IUPAC(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)s1)C1CC1
InChIInChI=1S/C20H19F2N5O2S3/c1-3-16(28)27(12-5-6-12)19-25-26-20(32-19)31-10(2)17(29)24-18-23-15(9-30-18)11-4-7-13(21)14(22)8-11/h4,7-10,12H,3,5-6H2,1-2H3,(H,23,24,29)/t10-/m1/s1
InChIKeyGXJXDJWJZXRBIM-SNVBAGLBSA-N
MW495.60 g/mol
LogP4.96
Rot. Bonds8

About (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide

(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 41190196) has the molecular formula C20H19F2N5O2S3 and a molecular weight of 495.60 g/mol. Its IUPAC name is (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID41190196
Molecular FormulaC20H19F2N5O2S3
Molecular Weight495.60 g/mol
Exact Mass495.07
IUPAC Name(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)s1)C1CC1
InChIInChI=1S/C20H19F2N5O2S3/c1-3-16(28)27(12-5-6-12)19-25-26-20(32-19)31-10(2)17(29)24-18-23-15(9-30-18)11-4-7-13(21)14(22)8-11/h4,7-10,12H,3,5-6H2,1-2H3,(H,23,24,29)/t10-/m1/s1
InChIKeyGXJXDJWJZXRBIM-SNVBAGLBSA-N
XLogP4.96
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 9064581
2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 18092271
(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41119232
(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41119231
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 8783389
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8783347
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 41235019
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 9064549
(2S)-N-(2-acetylphenyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064606
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8783370
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8783328
(2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064567

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide (CID 41190196) is (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide is CCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)s1)C1CC1.
What is the InChIKey of (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is GXJXDJWJZXRBIM-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H19F2N5O2S3/c1-3-16(28)27(12-5-6-12)19-25-26-20(32-19)31-10(2)17(29)24-18-23-15(9-30-18)11-4-7-13(21)14(22)8-11/h4,7-10,12H,3,5-6H2,1-2H3,(H,23,24,29)/t10-/m1/s1.
What are the key properties of (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide?
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 495.60 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 41190196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).