2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane]

C18H25N3S — CID 169005099

IUPAC2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane]
SMILESc1ccc2c(c1)NC(SCCCCN1CCCC1)=NC21CC1
InChIInChI=1S/C18H25N3S/c1-2-8-16-15(7-1)18(9-10-18)20-17(19-16)22-14-6-5-13-21-11-3-4-12-21/h1-2,7-8H,3-6,9-14H2,(H,19,20)
InChIKeyJOBZUDOQAUJEDJ-UHFFFAOYSA-N
MW315.49 g/mol
LogP4.07
Rot. Bonds5

About 2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane]

2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane] (PubChem CID 169005099) has the molecular formula C18H25N3S and a molecular weight of 315.49 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane].

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane]
PubChem CID169005099
Molecular FormulaC18H25N3S
Molecular Weight315.49 g/mol
Exact Mass315.18
IUPAC Name2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane]
SMILESc1ccc2c(c1)NC(SCCCCN1CCCC1)=NC21CC1
InChIInChI=1S/C18H25N3S/c1-2-8-16-15(7-1)18(9-10-18)20-17(19-16)22-14-6-5-13-21-11-3-4-12-21/h1-2,7-8H,3-6,9-14H2,(H,19,20)
InChIKeyJOBZUDOQAUJEDJ-UHFFFAOYSA-N
XLogP4.07
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-phenylsulfanylhexyl)pyrrolidine
CID 11857934
3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948859
3-(3-pyrrolidin-1-ylpropylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine;dihydrochloride
CID 169005030
1-(3-phenylsulfanylpropyl)piperidine;hydrochloride
CID 3038686
7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane
CID 170584124
N-methyl-2-oxo-N-(2-piperidin-1-ylethyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide
CID 44579550
4-(3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1H-quinoxaline
CID 54961069
4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid
CID 175209892
4-(4-phenylsulfanylbutyl)morpholine
CID 2993740
4-methyl-4-nitroso-1-(4-phenylsulfanylbutyl)piperidine
CID 123799791
1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid
CID 2961167
1-(6,6-diphenylhexyl)piperidine
CID 161365973

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane]?
The IUPAC name of 2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane] (CID 169005099) is 2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane].
What is the SMILES notation for 2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane]?
The canonical SMILES for 2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane] is c1ccc2c(c1)NC(SCCCCN1CCCC1)=NC21CC1.
What is the InChIKey of 2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane]?
The InChIKey is JOBZUDOQAUJEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S/c1-2-8-16-15(7-1)18(9-10-18)20-17(19-16)22-14-6-5-13-21-11-3-4-12-21/h1-2,7-8H,3-6,9-14H2,(H,19,20).
What are the key properties of 2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane]?
2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane] has a molecular weight of 315.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylbutylsulfanyl)spiro[1H-quinazoline-4,1'-cyclopropane] is sourced from PubChem (CID 169005099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).