4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide

C14H21N3O2S — CID 115439503

IUPAC4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2nc3c(s2)CCCC3)CCOCC1
InChIInChI=1S/C14H21N3O2S/c15-9-14(5-7-19-8-6-14)12(18)17-13-16-10-3-1-2-4-11(10)20-13/h1-9,15H2,(H,16,17,18)
InChIKeyAPKHCYXKYCRKMJ-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.72
Rot. Bonds3

About 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide

4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide (PubChem CID 115439503) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide
PubChem CID115439503
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2nc3c(s2)CCCC3)CCOCC1
InChIInChI=1S/C14H21N3O2S/c15-9-14(5-7-19-8-6-14)12(18)17-13-16-10-3-1-2-4-11(10)20-13/h1-9,15H2,(H,16,17,18)
InChIKeyAPKHCYXKYCRKMJ-UHFFFAOYSA-N
XLogP1.72
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)oxane-4-carboxamide
CID 120940969
3-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)oxolane-3-carboxamide
CID 64893407
3-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 82034009
4-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxolane-3-carboxamide
CID 66264021
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62095264
2-[1-(aminomethyl)cyclohexyl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)acetamide
CID 104678033
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-tert-butyl-1,3-thiazole-5-carboxylate
CID 120935938
4-(aminomethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)oxane-4-carboxamide
CID 115439495
4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride
CID 120918147
methyl 4-[(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethylamino)methyl]oxane-4-carboxylate
CID 86788961
N-(5-acetyl-1,3-thiazol-2-yl)-4-(aminomethyl)oxane-4-carboxamide;hydrochloride
CID 120933971
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide (CID 115439503) is 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide is NCC1(C(=O)Nc2nc3c(s2)CCCC3)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide?
The InChIKey is APKHCYXKYCRKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c15-9-14(5-7-19-8-6-14)12(18)17-13-16-10-3-1-2-4-11(10)20-13/h1-9,15H2,(H,16,17,18).
What are the key properties of 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide?
4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide has a molecular weight of 295.41 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide is sourced from PubChem (CID 115439503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).