N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide

C17H21N3O3S2 — CID 123599404

IUPACN-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
SMILESCCCC(=O)NC(=O)C1CCSC1NC(=O)C1Nc2ccccc2S1
InChIInChI=1S/C17H21N3O3S2/c1-2-5-13(21)19-14(22)10-8-9-24-16(10)20-15(23)17-18-11-6-3-4-7-12(11)25-17/h3-4,6-7,10,16-18H,2,5,8-9H2,1H3,(H,20,23)(H,19,21,22)
InChIKeyUANFONJVZJPDIA-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.17
Rot. Bonds5

About N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide

N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide (PubChem CID 123599404) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
PubChem CID123599404
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC NameN-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
SMILESCCCC(=O)NC(=O)C1CCSC1NC(=O)C1Nc2ccccc2S1
InChIInChI=1S/C17H21N3O3S2/c1-2-5-13(21)19-14(22)10-8-9-24-16(10)20-15(23)17-18-11-6-3-4-7-12(11)25-17/h3-4,6-7,10,16-18H,2,5,8-9H2,1H3,(H,20,23)(H,19,21,22)
InChIKeyUANFONJVZJPDIA-UHFFFAOYSA-N
XLogP2.17
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
CID 123729004
2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123249845
ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate
CID 123986344
ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate
CID 123736807
ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate
CID 123976454
1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one
CID 140594652
2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate
CID 121467067
cyclohexyl 2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carboxylate
CID 121467169
N-[3-(2-oxoimidazolidine-1-carbonyl)-2,5-dihydrothiophen-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
CID 121467098
ethyl N-[2-[(5-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123238565
bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione
CID 175478062
ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate
CID 121466828

Frequently Asked Questions

What is the IUPAC name of N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide (CID 123599404) is N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide is CCCC(=O)NC(=O)C1CCSC1NC(=O)C1Nc2ccccc2S1.
What is the InChIKey of N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide?
The InChIKey is UANFONJVZJPDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-2-5-13(21)19-14(22)10-8-9-24-16(10)20-15(23)17-18-11-6-3-4-7-12(11)25-17/h3-4,6-7,10,16-18H,2,5,8-9H2,1H3,(H,20,23)(H,19,21,22).
What are the key properties of N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide?
N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 123599404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).