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

C27H25FN4O2S2 — CID 59138554

IUPAC(2R,3R)-3-(3-fluorophenyl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCCC3)cc2)s1
InChIInChI=1S/C27H25FN4O2S2/c1-17(25(33)30-27-31-29-16-35-27)24(20-5-4-6-21(28)15-20)23-12-11-22(36-23)18-7-9-19(10-8-18)26(34)32-13-2-3-14-32/h4-12,15-17,24H,2-3,13-14H2,1H3,(H,30,31,33)/t17-,24-/m1/s1
InChIKeyVSCKTVDEFSTWLC-MZNJEOGPSA-N
MW520.66 g/mol
LogP6.05
Rot. Bonds7

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

(2R,3R)-3-(3-fluorophenyl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 59138554) has the molecular formula C27H25FN4O2S2 and a molecular weight of 520.66 g/mol. Its IUPAC name is (2R,3R)-3-(3-fluorophenyl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R,3R)-3-(3-fluorophenyl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID59138554
Molecular FormulaC27H25FN4O2S2
Molecular Weight520.66 g/mol
Exact Mass520.14
IUPAC Name(2R,3R)-3-(3-fluorophenyl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCCC3)cc2)s1
InChIInChI=1S/C27H25FN4O2S2/c1-17(25(33)30-27-31-29-16-35-27)24(20-5-4-6-21(28)15-20)23-12-11-22(36-23)18-7-9-19(10-8-18)26(34)32-13-2-3-14-32/h4-12,15-17,24H,2-3,13-14H2,1H3,(H,30,31,33)/t17-,24-/m1/s1
InChIKeyVSCKTVDEFSTWLC-MZNJEOGPSA-N
XLogP6.05
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(3-fluorophenyl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2R,3R)-3-(3-fluorophenyl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 59138554) is (2R,3R)-3-(3-fluorophenyl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2R,3R)-3-(3-fluorophenyl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2R,3R)-3-(3-fluorophenyl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide is C[C@@H](C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCCC3)cc2)s1.
What is the InChIKey of (2R,3R)-3-(3-fluorophenyl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is VSCKTVDEFSTWLC-MZNJEOGPSA-N. The full InChI is InChI=1S/C27H25FN4O2S2/c1-17(25(33)30-27-31-29-16-35-27)24(20-5-4-6-21(28)15-20)23-12-11-22(36-23)18-7-9-19(10-8-18)26(34)32-13-2-3-14-32/h4-12,15-17,24H,2-3,13-14H2,1H3,(H,30,31,33)/t17-,24-/m1/s1.
What are the key properties of (2R,3R)-3-(3-fluorophenyl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
(2R,3R)-3-(3-fluorophenyl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 520.66 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(3-fluorophenyl)-2-methyl-3-[5-[4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 59138554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).