3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine

C16H22N4OS — CID 155876054

IUPAC3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
SMILESc1csc(CNC2CCc3onc(CN4CCCC4)c3C2)n1
InChIInChI=1S/C16H22N4OS/c1-2-7-20(6-1)11-14-13-9-12(3-4-15(13)21-19-14)18-10-16-17-5-8-22-16/h5,8,12,18H,1-4,6-7,9-11H2
InChIKeyNSNNGKQQVLUZIR-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.37
Rot. Bonds5

About 3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine

3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine (PubChem CID 155876054) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine.

Molecular Properties

Compound Name3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
PubChem CID155876054
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
SMILESc1csc(CNC2CCc3onc(CN4CCCC4)c3C2)n1
InChIInChI=1S/C16H22N4OS/c1-2-7-20(6-1)11-14-13-9-12(3-4-15(13)21-19-14)18-10-16-17-5-8-22-16/h5,8,12,18H,1-4,6-7,9-11H2
InChIKeyNSNNGKQQVLUZIR-UHFFFAOYSA-N
XLogP2.37
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine with MolForge

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Related Compounds

3-(morpholin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155876049
(3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
CID 155875501
2-methyl-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide
CID 155871562
N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide
CID 155875834
N-[(2-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155876398
[1-ethyl-5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45163645
(3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
CID 155875838
2-methyl-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzamide
CID 155871203
2-(oxan-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]acetamide
CID 155871345
1-ethyl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine
CID 65073772
(3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
CID 155878007
N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]cyclopropanesulfonamide
CID 155872412

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine?
The IUPAC name of 3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine (CID 155876054) is 3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine.
What is the SMILES notation for 3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine?
The canonical SMILES for 3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine is c1csc(CNC2CCc3onc(CN4CCCC4)c3C2)n1.
What is the InChIKey of 3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine?
The InChIKey is NSNNGKQQVLUZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-2-7-20(6-1)11-14-13-9-12(3-4-15(13)21-19-14)18-10-16-17-5-8-22-16/h5,8,12,18H,1-4,6-7,9-11H2.
What are the key properties of 3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine?
3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine has a molecular weight of 318.45 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine is sourced from PubChem (CID 155876054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).