(2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C26H22F2N4O2S2 — CID 59138545

IUPAC(2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCC3)c(F)c2)s1
InChIInChI=1S/C26H22F2N4O2S2/c1-15(24(33)30-26-31-29-14-35-26)23(17-4-2-5-18(27)12-17)22-9-8-21(36-22)16-6-7-19(20(28)13-16)25(34)32-10-3-11-32/h2,4-9,12-15,23H,3,10-11H2,1H3,(H,30,31,33)/t15-,23-/m1/s1
InChIKeyYIFISJWDNMRNSS-IQMFZBJNSA-N
MW524.62 g/mol
LogP5.80
Rot. Bonds7

About (2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

(2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 59138545) has the molecular formula C26H22F2N4O2S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is (2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID59138545
Molecular FormulaC26H22F2N4O2S2
Molecular Weight524.62 g/mol
Exact Mass524.12
IUPAC Name(2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCC3)c(F)c2)s1
InChIInChI=1S/C26H22F2N4O2S2/c1-15(24(33)30-26-31-29-14-35-26)23(17-4-2-5-18(27)12-17)22-9-8-21(36-22)16-6-7-19(20(28)13-16)25(34)32-10-3-11-32/h2,4-9,12-15,23H,3,10-11H2,1H3,(H,30,31,33)/t15-,23-/m1/s1
InChIKeyYIFISJWDNMRNSS-IQMFZBJNSA-N
XLogP5.80
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 59138545) is (2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is C[C@@H](C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCC3)c(F)c2)s1.
What is the InChIKey of (2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is YIFISJWDNMRNSS-IQMFZBJNSA-N. The full InChI is InChI=1S/C26H22F2N4O2S2/c1-15(24(33)30-26-31-29-14-35-26)23(17-4-2-5-18(27)12-17)22-9-8-21(36-22)16-6-7-19(20(28)13-16)25(34)32-10-3-11-32/h2,4-9,12-15,23H,3,10-11H2,1H3,(H,30,31,33)/t15-,23-/m1/s1.
What are the key properties of (2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
(2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 524.62 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[5-[4-(azetidine-1-carbonyl)-3-fluorophenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 59138545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).