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

C18H23N3S — CID 99854119

IUPAC(3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESc1ccc(CN2C[C@@H]3CC[C@@H](NCc4cncs4)[C@H]3C2)cc1
InChIInChI=1S/C18H23N3S/c1-2-4-14(5-3-1)10-21-11-15-6-7-18(17(15)12-21)20-9-16-8-19-13-22-16/h1-5,8,13,15,17-18,20H,6-7,9-12H2/t15-,17-,18+/m0/s1
InChIKeyDBWMNLQTOBNVCP-RYQLBKOJSA-N
MW313.47 g/mol
LogP3.14
Rot. Bonds5

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

(3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (PubChem CID 99854119) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is (3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.

Molecular Properties

Compound Name(3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
PubChem CID99854119
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name(3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESc1ccc(CN2C[C@@H]3CC[C@@H](NCc4cncs4)[C@H]3C2)cc1
InChIInChI=1S/C18H23N3S/c1-2-4-14(5-3-1)10-21-11-15-6-7-18(17(15)12-21)20-9-16-8-19-13-22-16/h1-5,8,13,15,17-18,20H,6-7,9-12H2/t15-,17-,18+/m0/s1
InChIKeyDBWMNLQTOBNVCP-RYQLBKOJSA-N
XLogP3.14
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
(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
(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
(3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 129446459
(3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 129374163
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-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
2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol
CID 166298244
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The IUPAC name of (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) is (3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.
What is the SMILES notation for (3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The canonical SMILES for (3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is c1ccc(CN2C[C@@H]3CC[C@@H](NCc4cncs4)[C@H]3C2)cc1.
What is the InChIKey of (3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The InChIKey is DBWMNLQTOBNVCP-RYQLBKOJSA-N. The full InChI is InChI=1S/C18H23N3S/c1-2-4-14(5-3-1)10-21-11-15-6-7-18(17(15)12-21)20-9-16-8-19-13-22-16/h1-5,8,13,15,17-18,20H,6-7,9-12H2/t15-,17-,18+/m0/s1.
What are the key properties of (3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
(3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine has a molecular weight of 313.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is sourced from PubChem (CID 99854119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).