N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

C21H21N5O2S — CID 57436494

IUPACN-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCNc3nsc4ccccc34)[nH]n2)cc1
InChIInChI=1S/C21H21N5O2S/c1-28-15-9-7-14(8-10-15)17-13-18(25-24-17)21(27)23-12-4-11-22-20-16-5-2-3-6-19(16)29-26-20/h2-3,5-10,13H,4,11-12H2,1H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyHALBREYHLZYEKZ-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.93
Rot. Bonds8

About N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 57436494) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID57436494
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCNc3nsc4ccccc34)[nH]n2)cc1
InChIInChI=1S/C21H21N5O2S/c1-28-15-9-7-14(8-10-15)17-13-18(25-24-17)21(27)23-12-4-11-22-20-16-5-2-3-6-19(16)29-26-20/h2-3,5-10,13H,4,11-12H2,1H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyHALBREYHLZYEKZ-UHFFFAOYSA-N
XLogP3.93
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane
CID 143285535
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methoxy-1H-indole-2-carboxamide
CID 11853715
N-(3-hydroxypropyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71569743
4-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 72910598
N-[2-(2-hydroxyethoxy)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71713187
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide
CID 58727038
3-(4-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-1H-pyrazole-5-carboxamide
CID 19508977
4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide
CID 58727007
N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 70712358
N-[2-(furan-2-yl)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71702732
N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide
CID 11855264
3-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 20918238

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 57436494) is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NCCCNc3nsc4ccccc34)[nH]n2)cc1.
What is the InChIKey of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is HALBREYHLZYEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-28-15-9-7-14(8-10-15)17-13-18(25-24-17)21(27)23-12-4-11-22-20-16-5-2-3-6-19(16)29-26-20/h2-3,5-10,13H,4,11-12H2,1H3,(H,22,26)(H,23,27)(H,24,25).
What are the key properties of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 57436494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).