1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

C18H21ClN4OS — CID 46956549

IUPAC1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1C[C@H](c2ccc(Cl)cc2)[C@@H](c2csnn2)C1
InChIInChI=1S/C18H21ClN4OS/c19-14-5-3-13(4-6-14)15-9-23(10-16(15)17-12-25-21-20-17)18(24)11-22-7-1-2-8-22/h3-6,12,15-16H,1-2,7-11H2/t15-,16+/m1/s1
InChIKeyMRXJLMPWSPDXQL-CVEARBPZSA-N
MW376.91 g/mol
LogP3.00
Rot. Bonds4

About 1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 46956549) has the molecular formula C18H21ClN4OS and a molecular weight of 376.91 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID46956549
Molecular FormulaC18H21ClN4OS
Molecular Weight376.91 g/mol
Exact Mass376.11
IUPAC Name1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1C[C@H](c2ccc(Cl)cc2)[C@@H](c2csnn2)C1
InChIInChI=1S/C18H21ClN4OS/c19-14-5-3-13(4-6-14)15-9-23(10-16(15)17-12-25-21-20-17)18(24)11-22-7-1-2-8-22/h3-6,12,15-16H,1-2,7-11H2/t15-,16+/m1/s1
InChIKeyMRXJLMPWSPDXQL-CVEARBPZSA-N
XLogP3.00
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 46956549) is 1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)N1C[C@H](c2ccc(Cl)cc2)[C@@H](c2csnn2)C1.
What is the InChIKey of 1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is MRXJLMPWSPDXQL-CVEARBPZSA-N. The full InChI is InChI=1S/C18H21ClN4OS/c19-14-5-3-13(4-6-14)15-9-23(10-16(15)17-12-25-21-20-17)18(24)11-22-7-1-2-8-22/h3-6,12,15-16H,1-2,7-11H2/t15-,16+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 376.91 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(4-chlorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 46956549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).