2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide

C18H27N3OS — CID 120827419

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)NCC(C)NC
InChIInChI=1S/C18H27N3OS/c1-5-18(6-2,17(22)20-12-13(3)19-4)11-16-21-14-9-7-8-10-15(14)23-16/h7-10,13,19H,5-6,11-12H2,1-4H3,(H,20,22)
InChIKeyZISGMGAYVXJXNF-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.37
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide

2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide (PubChem CID 120827419) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide
PubChem CID120827419
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)NCC(C)NC
InChIInChI=1S/C18H27N3OS/c1-5-18(6-2,17(22)20-12-13(3)19-4)11-16-21-14-9-7-8-10-15(14)23-16/h7-10,13,19H,5-6,11-12H2,1-4H3,(H,20,22)
InChIKeyZISGMGAYVXJXNF-UHFFFAOYSA-N
XLogP3.37
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride
CID 119626489
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide
CID 111539750
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride
CID 120948578
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide
CID 46438485
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one
CID 119400675
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119686710
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
1-(1,3-benzothiazol-2-yl)-N-methylbutan-2-amine
CID 63201773
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate
CID 55646565
(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate
CID 7129228
N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119900503

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide (CID 120827419) is 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide is CCC(CC)(Cc1nc2ccccc2s1)C(=O)NCC(C)NC.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide?
The InChIKey is ZISGMGAYVXJXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-5-18(6-2,17(22)20-12-13(3)19-4)11-16-21-14-9-7-8-10-15(14)23-16/h7-10,13,19H,5-6,11-12H2,1-4H3,(H,20,22).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide?
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide has a molecular weight of 333.50 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide is sourced from PubChem (CID 120827419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).