3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C17H21N3OS — CID 141421085

IUPAC3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCNCc1ccccc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H21N3OS/c21-16(10-11-18-12-13-6-2-1-3-7-13)20-17-19-14-8-4-5-9-15(14)22-17/h1-3,6-7,18H,4-5,8-12H2,(H,19,20,21)
InChIKeyYFOVRFDQYISBFN-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.14
Rot. Bonds6

About 3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 141421085) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID141421085
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCNCc1ccccc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H21N3OS/c21-16(10-11-18-12-13-6-2-1-3-7-13)20-17-19-14-8-4-5-9-15(14)22-17/h1-3,6-7,18H,4-5,8-12H2,(H,19,20,21)
InChIKeyYFOVRFDQYISBFN-UHFFFAOYSA-N
XLogP3.14
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 5310254
2-chloro-N-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]benzamide
CID 7948509
3-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 82034009
2-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2931402
2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 6466381
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2-hydroxyphenyl)propanamide
CID 33039912
3-pyridin-3-yl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 24611789
3-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 2931255
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-pyridin-3-ylpropanamide
CID 33040096
3-(2,6-difluorophenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 55652063
3-[(4-bromophenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 42333927
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-(methylamino)butanamide
CID 119743801

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 141421085) is 3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is O=C(CCNCc1ccccc1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is YFOVRFDQYISBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c21-16(10-11-18-12-13-6-2-1-3-7-13)20-17-19-14-8-4-5-9-15(14)22-17/h1-3,6-7,18H,4-5,8-12H2,(H,19,20,21).
What are the key properties of 3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 315.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 141421085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).