3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide

C16H21N3OS2 — CID 50948115

IUPAC3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCNCc1nc2c(s1)CCCC2)NCc1cccs1
InChIInChI=1S/C16H21N3OS2/c20-15(18-10-12-4-3-9-21-12)7-8-17-11-16-19-13-5-1-2-6-14(13)22-16/h3-4,9,17H,1-2,5-8,10-11H2,(H,18,20)
InChIKeyCIGRQCNRTFLKNE-UHFFFAOYSA-N
MW335.50 g/mol
LogP2.88
Rot. Bonds7

About 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide

3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 50948115) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID50948115
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCNCc1nc2c(s1)CCCC2)NCc1cccs1
InChIInChI=1S/C16H21N3OS2/c20-15(18-10-12-4-3-9-21-12)7-8-17-11-16-19-13-5-1-2-6-14(13)22-16/h3-4,9,17H,1-2,5-8,10-11H2,(H,18,20)
InChIKeyCIGRQCNRTFLKNE-UHFFFAOYSA-N
XLogP2.88
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259911
2-methyl-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259910
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-thiophen-2-ylbutanamide
CID 2998856
N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110038818
3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 141421085
3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide
CID 50969709
N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide
CID 110442389
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 42567188
3-acetamido-N-(thiophen-2-ylmethyl)propanamide
CID 47099194
N-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 70698689
3-(methanesulfonamido)-N-(thiophen-2-ylmethyl)propanamide
CID 47028254
(3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 97284754

Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide (CID 50948115) is 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide is O=C(CCNCc1nc2c(s1)CCCC2)NCc1cccs1.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is CIGRQCNRTFLKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c20-15(18-10-12-4-3-9-21-12)7-8-17-11-16-19-13-5-1-2-6-14(13)22-16/h3-4,9,17H,1-2,5-8,10-11H2,(H,18,20).
What are the key properties of 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide?
3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 335.50 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 50948115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).