(3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

C19H25N3S — CID 124734886

IUPAC(3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESc1ccc(CN2C[C@@H]3CC[C@H](NCCc4cscn4)[C@H]3C2)cc1
InChIInChI=1S/C19H25N3S/c1-2-4-15(5-3-1)10-22-11-16-6-7-19(18(16)12-22)20-9-8-17-13-23-14-21-17/h1-5,13-14,16,18-20H,6-12H2/t16-,18-,19-/m0/s1
InChIKeyMUYFVQRVMNTVMC-WDSOQIARSA-N
MW327.50 g/mol
LogP3.19
Rot. Bonds6

About (3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

(3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (PubChem CID 124734886) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is (3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.

Molecular Properties

Compound Name(3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
PubChem CID124734886
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC Name(3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESc1ccc(CN2C[C@@H]3CC[C@H](NCCc4cscn4)[C@H]3C2)cc1
InChIInChI=1S/C19H25N3S/c1-2-4-15(5-3-1)10-22-11-16-6-7-19(18(16)12-22)20-9-8-17-13-23-14-21-17/h1-5,13-14,16,18-20H,6-12H2/t16-,18-,19-/m0/s1
InChIKeyMUYFVQRVMNTVMC-WDSOQIARSA-N
XLogP3.19
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine with MolForge

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Related Compounds

(3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99854119
(3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99858578
N-[2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]ethyl]acetamide
CID 99579246
2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol
CID 100903162
N-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 63830955
(3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 129374163
4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazole
CID 51073552
(3aS,4R,6aS)-2-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 100894082
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea
CID 130624142
3-[[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]methyl]pentan-1-ol
CID 110021957
(3aR,4S,6aR)-2-benzyl-N-[(2-ethylpyrazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99854124

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The IUPAC name of (3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (CID 124734886) is (3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.
What is the SMILES notation for (3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The canonical SMILES for (3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is c1ccc(CN2C[C@@H]3CC[C@H](NCCc4cscn4)[C@H]3C2)cc1.
What is the InChIKey of (3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The InChIKey is MUYFVQRVMNTVMC-WDSOQIARSA-N. The full InChI is InChI=1S/C19H25N3S/c1-2-4-15(5-3-1)10-22-11-16-6-7-19(18(16)12-22)20-9-8-17-13-23-14-21-17/h1-5,13-14,16,18-20H,6-12H2/t16-,18-,19-/m0/s1.
What are the key properties of (3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
(3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine has a molecular weight of 327.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is sourced from PubChem (CID 124734886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).