(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone

C21H31N3O2S — CID 44600840

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone
SMILESCSc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIInChI=1S/C21H31N3O2S/c1-27-19-8-6-17(7-9-19)26-18-14-20(22-15-18)21(25)24-11-3-10-23(12-13-24)16-4-2-5-16/h6-9,16,18,20,22H,2-5,10-15H2,1H3/t18-,20+/m0/s1
InChIKeyRUKZFVVTMGHHAM-AZUAARDMSA-N
MW389.57 g/mol
LogP2.60
Rot. Bonds5

About (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone (PubChem CID 44600840) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone
PubChem CID44600840
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone
SMILESCSc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIInChI=1S/C21H31N3O2S/c1-27-19-8-6-17(7-9-19)26-18-14-20(22-15-18)21(25)24-11-3-10-23(12-13-24)16-4-2-5-16/h6-9,16,18,20,22H,2-5,10-15H2,1H3/t18-,20+/m0/s1
InChIKeyRUKZFVVTMGHHAM-AZUAARDMSA-N
XLogP2.60
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone (CID 44600840) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone is CSc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone?
The InChIKey is RUKZFVVTMGHHAM-AZUAARDMSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-27-19-8-6-17(7-9-19)26-18-14-20(22-15-18)21(25)24-11-3-10-23(12-13-24)16-4-2-5-16/h6-9,16,18,20,22H,2-5,10-15H2,1H3/t18-,20+/m0/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone has a molecular weight of 389.57 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-methylsulfanylphenoxy)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 44600840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).