N-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

C23H29FN6O4S — CID 46330796

IUPACN-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CC1CCN(C(=O)c2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1)NCCN1CCOCC1
InChIInChI=1S/C23H29FN6O4S/c24-17-1-3-18(4-2-17)26-20(32)21-27-28-22(35-21)23(33)30-8-5-16(6-9-30)15-19(31)25-7-10-29-11-13-34-14-12-29/h1-4,16H,5-15H2,(H,25,31)(H,26,32)
InChIKeyVHVCTMBTGWEWTF-UHFFFAOYSA-N
MW504.59 g/mol
LogP1.62
Rot. Bonds8

About N-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46330796) has the molecular formula C23H29FN6O4S and a molecular weight of 504.59 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46330796
Molecular FormulaC23H29FN6O4S
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC NameN-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CC1CCN(C(=O)c2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1)NCCN1CCOCC1
InChIInChI=1S/C23H29FN6O4S/c24-17-1-3-18(4-2-17)26-20(32)21-27-28-22(35-21)23(33)30-8-5-16(6-9-30)15-19(31)25-7-10-29-11-13-34-14-12-29/h1-4,16H,5-15H2,(H,25,31)(H,26,32)
InChIKeyVHVCTMBTGWEWTF-UHFFFAOYSA-N
XLogP1.62
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-fluorophenyl)-5-[(3S)-3-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890470
N-(4-fluorophenyl)-5-[4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330783
2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53103700
N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50787215
N-(4-chlorophenyl)-5-[4-[2-oxo-2-(propylamino)ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46331033
5-N-(2-morpholin-4-ylethyl)-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353960
N-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871614
2-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 46295281
N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354641
5-[3-[2-(azepan-1-yl)ethylamino]-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354640
N-(3-chlorophenyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330871
(5-methyl-1,3,4-thiadiazol-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 127850790

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 46330796) is N-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is O=C(CC1CCN(C(=O)c2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1)NCCN1CCOCC1.
What is the InChIKey of N-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VHVCTMBTGWEWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O4S/c24-17-1-3-18(4-2-17)26-20(32)21-27-28-22(35-21)23(33)30-8-5-16(6-9-30)15-19(31)25-7-10-29-11-13-34-14-12-29/h1-4,16H,5-15H2,(H,25,31)(H,26,32).
What are the key properties of N-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46330796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).