N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide

C16H21N5O4 — CID 90647714

IUPACN-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide
SMILESCN(C)C(=O)CO[C@H]1CCOC[C@H]1NC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H21N5O4/c1-21(2)15(22)9-25-14-5-6-24-8-13(14)17-16(23)10-3-4-11-12(7-10)19-20-18-11/h3-4,7,13-14H,5-6,8-9H2,1-2H3,(H,17,23)(H,18,19,20)/t13-,14+/m1/s1
InChIKeyVBRPHRSUBJGZQD-KGLIPLIRSA-N
MW347.38 g/mol
LogP-0.05
Rot. Bonds5

About N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide

N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 90647714) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide
PubChem CID90647714
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC NameN-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide
SMILESCN(C)C(=O)CO[C@H]1CCOC[C@H]1NC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H21N5O4/c1-21(2)15(22)9-25-14-5-6-24-8-13(14)17-16(23)10-3-4-11-12(7-10)19-20-18-11/h3-4,7,13-14H,5-6,8-9H2,1-2H3,(H,17,23)(H,18,19,20)/t13-,14+/m1/s1
InChIKeyVBRPHRSUBJGZQD-KGLIPLIRSA-N
XLogP-0.05
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide (CID 90647714) is N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide is CN(C)C(=O)CO[C@H]1CCOC[C@H]1NC(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is VBRPHRSUBJGZQD-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-21(2)15(22)9-25-14-5-6-24-8-13(14)17-16(23)10-3-4-11-12(7-10)19-20-18-11/h3-4,7,13-14H,5-6,8-9H2,1-2H3,(H,17,23)(H,18,19,20)/t13-,14+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide?
N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 347.38 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 90647714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).