N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C18H25N3O2S — CID 119619160

IUPACN-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)NCCNC3CCCCCC3)cc2N1
InChIInChI=1S/C18H25N3O2S/c22-17-12-24-16-8-7-13(11-15(16)21-17)18(23)20-10-9-19-14-5-3-1-2-4-6-14/h7-8,11,14,19H,1-6,9-10,12H2,(H,20,23)(H,21,22)
InChIKeyKQRGQNKEZYNIBN-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.77
Rot. Bonds5

About N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 119619160) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID119619160
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)NCCNC3CCCCCC3)cc2N1
InChIInChI=1S/C18H25N3O2S/c22-17-12-24-16-8-7-13(11-15(16)21-17)18(23)20-10-9-19-14-5-3-1-2-4-6-14/h7-8,11,14,19H,1-6,9-10,12H2,(H,20,23)(H,21,22)
InChIKeyKQRGQNKEZYNIBN-UHFFFAOYSA-N
XLogP2.77
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712276
N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3504234
N-[2-(ethylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119504574
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3237736
N-[2-(cycloheptylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 119619891
3-oxo-N-(2-piperidin-3-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 119554967
3-oxo-N-(2-piperazin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 119444793
N-[(1-hydroxycyclobutyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 115643288
3-oxo-N-(2-pyrrolidin-3-ylethyl)-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 119533362
N-[2-(cycloheptylamino)ethyl]-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119620864
N-[2-(4-fluorophenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712714
N-[3-(2-ethylpiperidin-1-ium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3504225

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 119619160) is N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is O=C1CSc2ccc(C(=O)NCCNC3CCCCCC3)cc2N1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is KQRGQNKEZYNIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c22-17-12-24-16-8-7-13(11-15(16)21-17)18(23)20-10-9-19-14-5-3-1-2-4-6-14/h7-8,11,14,19H,1-6,9-10,12H2,(H,20,23)(H,21,22).
What are the key properties of N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 347.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 119619160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).