(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide

C16H18N4OS — CID 97122893

IUPAC(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide
SMILESCC[C@H](C(=O)N(C)Cc1nc2ccccc2s1)n1cccn1
InChIInChI=1S/C16H18N4OS/c1-3-13(20-10-6-9-17-20)16(21)19(2)11-15-18-12-7-4-5-8-14(12)22-15/h4-10,13H,3,11H2,1-2H3/t13-/m1/s1
InChIKeyKPWTXEPPTQNSLC-CYBMUJFWSA-N
MW314.41 g/mol
LogP3.10
Rot. Bonds5

About (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide

(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide (PubChem CID 97122893) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide
PubChem CID97122893
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide
SMILESCC[C@H](C(=O)N(C)Cc1nc2ccccc2s1)n1cccn1
InChIInChI=1S/C16H18N4OS/c1-3-13(20-10-6-9-17-20)16(21)19(2)11-15-18-12-7-4-5-8-14(12)22-15/h4-10,13H,3,11H2,1-2H3/t13-/m1/s1
InChIKeyKPWTXEPPTQNSLC-CYBMUJFWSA-N
XLogP3.10
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylhexanamide
CID 60937392
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide
CID 95771504
N-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-N,5-dimethylthiophene-2-carboxamide
CID 9393068
N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573213
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide
CID 31734325
(2S)-N-methyl-2-pyrazol-1-yl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 97153527

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide?
The IUPAC name of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide (CID 97122893) is (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide.
What is the SMILES notation for (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide?
The canonical SMILES for (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide is CC[C@H](C(=O)N(C)Cc1nc2ccccc2s1)n1cccn1.
What is the InChIKey of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide?
The InChIKey is KPWTXEPPTQNSLC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-3-13(20-10-6-9-17-20)16(21)19(2)11-15-18-12-7-4-5-8-14(12)22-15/h4-10,13H,3,11H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide?
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide has a molecular weight of 314.41 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide is sourced from PubChem (CID 97122893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).