(6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone

C19H31ClN4O2S — CID 155636410

IUPAC(6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
SMILESO=C(C1CC2CCC(Cl)CC2N1)N1CCC2NC(NC3CC(O)C3)SC2C1
InChIInChI=1S/C19H31ClN4O2S/c20-11-2-1-10-5-16(22-15(10)6-11)18(26)24-4-3-14-17(9-24)27-19(23-14)21-12-7-13(25)8-12/h10-17,19,21-23,25H,1-9H2
InChIKeyBRZKFODIYPTXAB-UHFFFAOYSA-N
MW415.00 g/mol
LogP0.83
Rot. Bonds3

About (6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone

(6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone (PubChem CID 155636410) has the molecular formula C19H31ClN4O2S and a molecular weight of 415.00 g/mol. Its IUPAC name is (6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
PubChem CID155636410
Molecular FormulaC19H31ClN4O2S
Molecular Weight415.00 g/mol
Exact Mass414.19
IUPAC Name(6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
SMILESO=C(C1CC2CCC(Cl)CC2N1)N1CCC2NC(NC3CC(O)C3)SC2C1
InChIInChI=1S/C19H31ClN4O2S/c20-11-2-1-10-5-16(22-15(10)6-11)18(26)24-4-3-14-17(9-24)27-19(23-14)21-12-7-13(25)8-12/h10-17,19,21-23,25H,1-9H2
InChIKeyBRZKFODIYPTXAB-UHFFFAOYSA-N
XLogP0.83
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.00
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone with MolForge

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Related Compounds

tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate
CID 155636468
N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide
CID 153198878
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678313
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3-hydroxypyrrolidin-1-yl)methanone
CID 66468992
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpiperidin-1-yl)methanone
CID 43584539
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 119345006
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119843254
2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-N-methylacetamide
CID 119331793
6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
CID 54038911
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119890120
1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 119310451

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The IUPAC name of (6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone (CID 155636410) is (6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone.
What is the SMILES notation for (6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The canonical SMILES for (6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone is O=C(C1CC2CCC(Cl)CC2N1)N1CCC2NC(NC3CC(O)C3)SC2C1.
What is the InChIKey of (6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The InChIKey is BRZKFODIYPTXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4O2S/c20-11-2-1-10-5-16(22-15(10)6-11)18(26)24-4-3-14-17(9-24)27-19(23-14)21-12-7-13(25)8-12/h10-17,19,21-23,25H,1-9H2.
What are the key properties of (6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
(6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone has a molecular weight of 415.00 g/mol, XLogP of 0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-[(3-hydroxycyclobutyl)amino]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone is sourced from PubChem (CID 155636410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).