N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide

C21H20N4OS — CID 60527045

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cn1
InChIInChI=1S/C21H20N4OS/c1-25-14-16(13-22-25)8-11-20(26)23-17-9-6-15(7-10-17)12-21-24-18-4-2-3-5-19(18)27-21/h2-7,9-10,13-14H,8,11-12H2,1H3,(H,23,26)
InChIKeyRHSHBMULJOEAKX-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.19
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 60527045) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID60527045
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cn1
InChIInChI=1S/C21H20N4OS/c1-25-14-16(13-22-25)8-11-20(26)23-17-9-6-15(7-10-17)12-21-24-18-4-2-3-5-19(18)27-21/h2-7,9-10,13-14H,8,11-12H2,1H3,(H,23,26)
InChIKeyRHSHBMULJOEAKX-UHFFFAOYSA-N
XLogP4.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 118770019
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 171835845
3-(1,3-benzothiazol-2-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 110902223
3-(1-methylpyrazol-4-yl)-N-naphthalen-2-ylpropanamide
CID 78905445
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78868570
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide
CID 36556620
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 27701453
N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688664
N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide
CID 39777158
3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
CID 119252157

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide (CID 60527045) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide is Cn1cc(CCC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cn1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is RHSHBMULJOEAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-25-14-16(13-22-25)8-11-20(26)23-17-9-6-15(7-10-17)12-21-24-18-4-2-3-5-19(18)27-21/h2-7,9-10,13-14H,8,11-12H2,1H3,(H,23,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 376.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 60527045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).