[(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone

C18H20ClN3OS — CID 125212365

IUPAC[(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1sc(Cl)nc1C(=O)N1C[C@H]2[C@H](N)c3ccccc3[C@H]2C1
InChIInChI=1S/C18H20ClN3OS/c1-9(2)16-15(21-18(19)24-16)17(23)22-7-12-10-5-3-4-6-11(10)14(20)13(12)8-22/h3-6,9,12-14H,7-8,20H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyLKEVIEKZJMRRHY-MGPQQGTHSA-N
MW361.90 g/mol
LogP3.79
Rot. Bonds2

About [(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone

[(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 125212365) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is [(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID125212365
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC Name[(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1sc(Cl)nc1C(=O)N1C[C@H]2[C@H](N)c3ccccc3[C@H]2C1
InChIInChI=1S/C18H20ClN3OS/c1-9(2)16-15(21-18(19)24-16)17(23)22-7-12-10-5-3-4-6-11(10)14(20)13(12)8-22/h3-6,9,12-14H,7-8,20H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyLKEVIEKZJMRRHY-MGPQQGTHSA-N
XLogP3.79
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone (CID 125212365) is [(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone is CC(C)c1sc(Cl)nc1C(=O)N1C[C@H]2[C@H](N)c3ccccc3[C@H]2C1.
What is the InChIKey of [(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is LKEVIEKZJMRRHY-MGPQQGTHSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c1-9(2)16-15(21-18(19)24-16)17(23)22-7-12-10-5-3-4-6-11(10)14(20)13(12)8-22/h3-6,9,12-14H,7-8,20H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of [(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone?
[(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 361.90 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,8bS)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 125212365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).