9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide

C19H25ClN2OS — CID 120984131

IUPAC9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)NC1CCSc3ccc(Cl)cc31)C2
InChIInChI=1S/C19H25ClN2OS/c20-14-4-5-17-15(10-14)16(6-7-24-17)22-19(23)13-8-11-2-1-3-12(9-13)18(11)21/h4-5,10-13,16,18H,1-3,6-9,21H2,(H,22,23)
InChIKeyDYXDESQITLJPPM-UHFFFAOYSA-N
MW364.94 g/mol
LogP4.15
Rot. Bonds2

About 9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide

9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120984131) has the molecular formula C19H25ClN2OS and a molecular weight of 364.94 g/mol. Its IUPAC name is 9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID120984131
Molecular FormulaC19H25ClN2OS
Molecular Weight364.94 g/mol
Exact Mass364.14
IUPAC Name9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)NC1CCSc3ccc(Cl)cc31)C2
InChIInChI=1S/C19H25ClN2OS/c20-14-4-5-17-15(10-14)16(6-7-24-17)22-19(23)13-8-11-2-1-3-12(9-13)18(11)21/h4-5,10-13,16,18H,1-3,6-9,21H2,(H,22,23)
InChIKeyDYXDESQITLJPPM-UHFFFAOYSA-N
XLogP4.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.94
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide (CID 120984131) is 9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide is NC1C2CCCC1CC(C(=O)NC1CCSc3ccc(Cl)cc31)C2.
What is the InChIKey of 9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is DYXDESQITLJPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2OS/c20-14-4-5-17-15(10-14)16(6-7-24-17)22-19(23)13-8-11-2-1-3-12(9-13)18(11)21/h4-5,10-13,16,18H,1-3,6-9,21H2,(H,22,23).
What are the key properties of 9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide?
9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 364.94 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120984131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).