N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide

C21H19N3OS2 — CID 23102334

IUPACN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide
SMILESO=C(NCc1nc2c(s1)CCCC2)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H19N3OS2/c25-21(22-13-20-23-14-7-1-4-10-17(14)27-20)24-15-8-2-5-11-18(15)26-19-12-6-3-9-16(19)24/h2-3,5-6,8-9,11-12H,1,4,7,10,13H2,(H,22,25)
InChIKeyABKRSVUQFFJISB-UHFFFAOYSA-N
MW393.54 g/mol
LogP5.53
Rot. Bonds2

About N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide (PubChem CID 23102334) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide
PubChem CID23102334
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide
SMILESO=C(NCc1nc2c(s1)CCCC2)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H19N3OS2/c25-21(22-13-20-23-14-7-1-4-10-17(14)27-20)24-15-8-2-5-11-18(15)26-19-12-6-3-9-16(19)24/h2-3,5-6,8-9,11-12H,1,4,7,10,13H2,(H,22,25)
InChIKeyABKRSVUQFFJISB-UHFFFAOYSA-N
XLogP5.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 154843637
(2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 124751816
(2R)-2-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide
CID 97144566
(3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 97284754
2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline
CID 82121960
3-(1-methylpyrrol-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 118772767
3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide
CID 50948115
4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)oxane-4-carboxamide
CID 120940969
2-benzoyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 51132681
3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 45376767
N-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 6737488
1-(2-chlorophenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 112760934

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide (CID 23102334) is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide is O=C(NCc1nc2c(s1)CCCC2)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide?
The InChIKey is ABKRSVUQFFJISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c25-21(22-13-20-23-14-7-1-4-10-17(14)27-20)24-15-8-2-5-11-18(15)26-19-12-6-3-9-16(19)24/h2-3,5-6,8-9,11-12H,1,4,7,10,13H2,(H,22,25).
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide?
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide has a molecular weight of 393.54 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenothiazine-10-carboxamide is sourced from PubChem (CID 23102334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).