1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine

C23H35N3S — CID 134469090

IUPAC1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCN(CCNSC2CC2)CC1
InChIInChI=1S/C23H35N3S/c1-2-19(16-18-6-4-3-5-7-18)22-17-23(22)25-20-10-13-26(14-11-20)15-12-24-27-21-8-9-21/h3-7,16,20-25H,2,8-15,17H2,1H3/b19-16+/t22-,23+/m0/s1
InChIKeyAZEZFPOMUXGWDG-NQWVBACPSA-N
MW385.62 g/mol
LogP4.32
Rot. Bonds10

About 1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine

1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine (PubChem CID 134469090) has the molecular formula C23H35N3S and a molecular weight of 385.62 g/mol. Its IUPAC name is 1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine
PubChem CID134469090
Molecular FormulaC23H35N3S
Molecular Weight385.62 g/mol
Exact Mass385.26
IUPAC Name1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCN(CCNSC2CC2)CC1
InChIInChI=1S/C23H35N3S/c1-2-19(16-18-6-4-3-5-7-18)22-17-23(22)25-20-10-13-26(14-11-20)15-12-24-27-21-8-9-21/h3-7,16,20-25H,2,8-15,17H2,1H3/b19-16+/t22-,23+/m0/s1
InChIKeyAZEZFPOMUXGWDG-NQWVBACPSA-N
XLogP4.32
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine
CID 138711461
4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one
CID 122641251
2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]-N-propan-2-ylacetamide
CID 134468982
4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride
CID 122641252
3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 138711276
N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-propyl-2-azaspiro[3.3]heptan-6-amine
CID 147959106
2-[6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol
CID 155160251
(2R)-1-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol
CID 134469033
2-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide;dihydrochloride
CID 159995617
N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide
CID 139481820
2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride
CID 122641273
(4S)-4-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-2-one
CID 134481119

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine?
The IUPAC name of 1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine (CID 134469090) is 1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine.
What is the SMILES notation for 1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine?
The canonical SMILES for 1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCN(CCNSC2CC2)CC1.
What is the InChIKey of 1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine?
The InChIKey is AZEZFPOMUXGWDG-NQWVBACPSA-N. The full InChI is InChI=1S/C23H35N3S/c1-2-19(16-18-6-4-3-5-7-18)22-17-23(22)25-20-10-13-26(14-11-20)15-12-24-27-21-8-9-21/h3-7,16,20-25H,2,8-15,17H2,1H3/b19-16+/t22-,23+/m0/s1.
What are the key properties of 1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine?
1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine has a molecular weight of 385.62 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine is sourced from PubChem (CID 134469090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).