(2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol

C17H21N3OS — CID 163460408

IUPAC(2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol
SMILESNc1ccc(-c2cccs2)cc1NC(O)N1C2CCC1CC2
InChIInChI=1S/C17H21N3OS/c18-14-8-3-11(16-2-1-9-22-16)10-15(14)19-17(21)20-12-4-5-13(20)7-6-12/h1-3,8-10,12-13,17,19,21H,4-7,18H2
InChIKeyBOBSWHJZEVENOS-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.31
Rot. Bonds4

About (2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol

(2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol (PubChem CID 163460408) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol.

Molecular Properties

Compound Name(2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol
PubChem CID163460408
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol
SMILESNc1ccc(-c2cccs2)cc1NC(O)N1C2CCC1CC2
InChIInChI=1S/C17H21N3OS/c18-14-8-3-11(16-2-1-9-22-16)10-15(14)19-17(21)20-12-4-5-13(20)7-6-12/h1-3,8-10,12-13,17,19,21H,4-7,18H2
InChIKeyBOBSWHJZEVENOS-UHFFFAOYSA-N
XLogP3.31
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide
CID 89158009
1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea
CID 89157853
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylpiperazine-1-carboxamide
CID 71465922
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide
CID 69101017
ethane;2-methyl-4-thiophen-2-ylaniline
CID 143928116
N-(2-amino-5-thiophen-2-ylphenyl)-2-oxaspiro[3.3]heptane-6-carboxamide
CID 89183122
(E)-N-(2-amino-5-thiophen-2-ylphenyl)but-2-enamide
CID 59737518
N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 24783185
cyclopropylidenemethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate
CID 175831101
(1-acetylazetidin-3-yl)methyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate
CID 71465770
[1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid
CID 69003485
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-cyclopropyl-3-oxopropyl)benzamide
CID 59627263

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol?
The IUPAC name of (2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol (CID 163460408) is (2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol.
What is the SMILES notation for (2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol?
The canonical SMILES for (2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol is Nc1ccc(-c2cccs2)cc1NC(O)N1C2CCC1CC2.
What is the InChIKey of (2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol?
The InChIKey is BOBSWHJZEVENOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c18-14-8-3-11(16-2-1-9-22-16)10-15(14)19-17(21)20-12-4-5-13(20)7-6-12/h1-3,8-10,12-13,17,19,21H,4-7,18H2.
What are the key properties of (2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol?
(2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol has a molecular weight of 315.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-thiophen-2-ylanilino)-(7-azabicyclo[2.2.1]heptan-7-yl)methanol is sourced from PubChem (CID 163460408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).