(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide

C22H29ClN4O2S — CID 98396532

IUPAC(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide
SMILESCCCCCCCCC(=O)N1CCC[C@H]1C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C22H29ClN4O2S/c1-2-3-4-5-6-7-13-19(28)27-14-9-12-18(27)20(29)24-22-26-25-21(30-22)16-10-8-11-17(23)15-16/h8,10-11,15,18H,2-7,9,12-14H2,1H3,(H,24,26,29)/t18-/m0/s1
InChIKeyQOIDQVPCPJEQQT-SFHVURJKSA-N
MW449.02 g/mol
LogP5.54
Rot. Bonds10

About (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide

(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide (PubChem CID 98396532) has the molecular formula C22H29ClN4O2S and a molecular weight of 449.02 g/mol. Its IUPAC name is (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide
PubChem CID98396532
Molecular FormulaC22H29ClN4O2S
Molecular Weight449.02 g/mol
Exact Mass448.17
IUPAC Name(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide
SMILESCCCCCCCCC(=O)N1CCC[C@H]1C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C22H29ClN4O2S/c1-2-3-4-5-6-7-13-19(28)27-14-9-12-18(27)20(29)24-22-26-25-21(30-22)16-10-8-11-17(23)15-16/h8,10-11,15,18H,2-7,9,12-14H2,1H3,(H,24,26,29)/t18-/m0/s1
InChIKeyQOIDQVPCPJEQQT-SFHVURJKSA-N
XLogP5.54
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.02
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide
CID 4005673
(2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
CID 7288689
2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,6-dichlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3966522
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 42757892
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-pentanoylpyrrolidine-2-carboxamide
CID 4241346
1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758156
1-(4-butylbenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 4656356
1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758005
1-(4-butoxybenzoyl)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42662187
1-(3,5-dichlorobenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 42757512
2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3258483
1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42662254

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide (CID 98396532) is (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide is CCCCCCCCC(=O)N1CCC[C@H]1C(=O)Nc1nnc(-c2cccc(Cl)c2)s1.
What is the InChIKey of (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide?
The InChIKey is QOIDQVPCPJEQQT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29ClN4O2S/c1-2-3-4-5-6-7-13-19(28)27-14-9-12-18(27)20(29)24-22-26-25-21(30-22)16-10-8-11-17(23)15-16/h8,10-11,15,18H,2-7,9,12-14H2,1H3,(H,24,26,29)/t18-/m0/s1.
What are the key properties of (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide?
(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide has a molecular weight of 449.02 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 98396532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).