N-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide

C14H14N4OS — CID 31620123

IUPACN-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide
SMILESC[C@@H](c1cccs1)N(C)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H14N4OS/c1-9(13-4-3-7-20-13)18(2)14(19)10-5-6-11-12(8-10)16-17-15-11/h3-9H,1-2H3,(H,15,16,17)/t9-/m0/s1
InChIKeyFBLNNTZZRCJSRC-VIFPVBQESA-N
MW286.36 g/mol
LogP2.85
Rot. Bonds3

About N-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide

N-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide (PubChem CID 31620123) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide
PubChem CID31620123
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC NameN-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide
SMILESC[C@@H](c1cccs1)N(C)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H14N4OS/c1-9(13-4-3-7-20-13)18(2)14(19)10-5-6-11-12(8-10)16-17-15-11/h3-9H,1-2H3,(H,15,16,17)/t9-/m0/s1
InChIKeyFBLNNTZZRCJSRC-VIFPVBQESA-N
XLogP2.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid
CID 62626737
N-methyl-4-sulfanyl-N-(1-thiophen-2-ylethyl)benzamide
CID 107025969
3-bromo-4-chloro-N-methyl-N-(1-thiophen-2-ylethyl)benzamide
CID 113329880
N,5-dimethyl-N-(1-thiophen-2-ylethyl)-1H-pyrazole-3-carboxamide
CID 87021283
N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide
CID 52536131
N-methyl-3-(2-methylpropyl)-N-(1-thiophen-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 175645068
N-methyl-2-(propylamino)-N-(1-thiophen-2-ylethyl)pyridine-4-carboxamide
CID 62180310
N-methyl-4-(pyrrolidin-1-ylmethyl)-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 97021387
methyl N-methyl-N-(1-thiophen-2-ylethyl)carbamate
CID 115575425
N-benzyl-N-methyl-2H-benzotriazole-5-carboxamide
CID 25341525
4-amino-N-methyl-N-(1-thiophen-2-ylethyl)pyridine-2-carboxamide
CID 55041564
3-amino-N-methyl-N-(1-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 61110711

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide (CID 31620123) is N-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide is C[C@@H](c1cccs1)N(C)C(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is FBLNNTZZRCJSRC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14N4OS/c1-9(13-4-3-7-20-13)18(2)14(19)10-5-6-11-12(8-10)16-17-15-11/h3-9H,1-2H3,(H,15,16,17)/t9-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide?
N-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 286.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-thiophen-2-ylethyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 31620123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).