(3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine

C12H22N4S — CID 72922813

IUPAC(3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine
SMILESCCCc1nnc(N2C[C@H](C(C)C)[C@@H](N)C2)s1
InChIInChI=1S/C12H22N4S/c1-4-5-11-14-15-12(17-11)16-6-9(8(2)3)10(13)7-16/h8-10H,4-7,13H2,1-3H3/t9-,10+/m1/s1
InChIKeyZEXJBQOIPVMJPT-ZJUUUORDSA-N
MW254.40 g/mol
LogP1.91
Rot. Bonds4

About (3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine

(3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine (PubChem CID 72922813) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is (3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine
PubChem CID72922813
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name(3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine
SMILESCCCc1nnc(N2C[C@H](C(C)C)[C@@H](N)C2)s1
InChIInChI=1S/C12H22N4S/c1-4-5-11-14-15-12(17-11)16-6-9(8(2)3)10(13)7-16/h8-10H,4-7,13H2,1-3H3/t9-,10+/m1/s1
InChIKeyZEXJBQOIPVMJPT-ZJUUUORDSA-N
XLogP1.91
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine (CID 72922813) is (3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine is CCCc1nnc(N2C[C@H](C(C)C)[C@@H](N)C2)s1.
What is the InChIKey of (3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine?
The InChIKey is ZEXJBQOIPVMJPT-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22N4S/c1-4-5-11-14-15-12(17-11)16-6-9(8(2)3)10(13)7-16/h8-10H,4-7,13H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine?
(3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine has a molecular weight of 254.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-propan-2-yl-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 72922813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).