N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride

C18H22ClF2N5OS — CID 16847495

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)nn1C.Cl
InChIInChI=1S/C18H21F2N5OS.ClH/c1-11-8-14(22-24(11)4)17(26)25(7-5-6-23(2)3)18-21-16-13(20)9-12(19)10-15(16)27-18;/h8-10H,5-7H2,1-4H3;1H
InChIKeyBUDQSFGSGMMAFZ-UHFFFAOYSA-N
MW429.92 g/mol
LogP3.64
Rot. Bonds6

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride (PubChem CID 16847495) has the molecular formula C18H22ClF2N5OS and a molecular weight of 429.92 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride
PubChem CID16847495
Molecular FormulaC18H22ClF2N5OS
Molecular Weight429.92 g/mol
Exact Mass429.12
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)nn1C.Cl
InChIInChI=1S/C18H21F2N5OS.ClH/c1-11-8-14(22-24(11)4)17(26)25(7-5-6-23(2)3)18-21-16-13(20)9-12(19)10-15(16)27-18;/h8-10H,5-7H2,1-4H3;1H
InChIKeyBUDQSFGSGMMAFZ-UHFFFAOYSA-N
XLogP3.64
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide;hydrochloride
CID 16847449
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide
CID 7512981
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44931448
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(dimethylamino)-N-[3-(dimethylamino)propyl]benzamide
CID 7489916
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride
CID 18577304
N-(4-fluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-3-carboxamide
CID 16802572
4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 7512959
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide
CID 41348744
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
CID 41348680
4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348682
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]cyclopentanecarboxamide
CID 43964660
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride
CID 44931499

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride (CID 16847495) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride is Cc1cc(C(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)nn1C.Cl.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride?
The InChIKey is BUDQSFGSGMMAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5OS.ClH/c1-11-8-14(22-24(11)4)17(26)25(7-5-6-23(2)3)18-21-16-13(20)9-12(19)10-15(16)27-18;/h8-10H,5-7H2,1-4H3;1H.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride has a molecular weight of 429.92 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 16847495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).