N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride

C21H30ClN5OS — CID 45284408

IUPACN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride
SMILESCCn1nc(C)cc1C(=O)N(CCCN(C)C)c1nc2c(C)c(C)ccc2s1.Cl
InChIInChI=1S/C21H29N5OS.ClH/c1-7-26-17(13-15(3)23-26)20(27)25(12-8-11-24(5)6)21-22-19-16(4)14(2)9-10-18(19)28-21;/h9-10,13H,7-8,11-12H2,1-6H3;1H
InChIKeyJPVBICVGAMSRBY-UHFFFAOYSA-N
MW436.03 g/mol
LogP4.46
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride (PubChem CID 45284408) has the molecular formula C21H30ClN5OS and a molecular weight of 436.03 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride
PubChem CID45284408
Molecular FormulaC21H30ClN5OS
Molecular Weight436.03 g/mol
Exact Mass435.19
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride
SMILESCCn1nc(C)cc1C(=O)N(CCCN(C)C)c1nc2c(C)c(C)ccc2s1.Cl
InChIInChI=1S/C21H29N5OS.ClH/c1-7-26-17(13-15(3)23-26)20(27)25(12-8-11-24(5)6)21-22-19-16(4)14(2)9-10-18(19)28-21;/h9-10,13H,7-8,11-12H2,1-6H3;1H
InChIKeyJPVBICVGAMSRBY-UHFFFAOYSA-N
XLogP4.46
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.03
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride
CID 44931568
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide
CID 43964442
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,4-difluorobenzamide
CID 43964652
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride
CID 44932195
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41047022
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44930995
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 44924424
4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43964153
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride
CID 44930998
5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 43964722
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43965287
3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43964148

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride (CID 45284408) is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride is CCn1nc(C)cc1C(=O)N(CCCN(C)C)c1nc2c(C)c(C)ccc2s1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride?
The InChIKey is JPVBICVGAMSRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS.ClH/c1-7-26-17(13-15(3)23-26)20(27)25(12-8-11-24(5)6)21-22-19-16(4)14(2)9-10-18(19)28-21;/h9-10,13H,7-8,11-12H2,1-6H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride has a molecular weight of 436.03 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 45284408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).