N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide

C19H21N5O3S — CID 45168283

IUPACN-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N(C)CC3COCCO3)cc(-n3cnnn3)c2)s1
InChIInChI=1S/C19H21N5O3S/c1-13-3-4-18(28-13)14-7-15(9-16(8-14)24-12-20-21-22-24)19(25)23(2)10-17-11-26-5-6-27-17/h3-4,7-9,12,17H,5-6,10-11H2,1-2H3
InChIKeyRVDWMXIAKRFKIV-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.19
Rot. Bonds5

About N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide

N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide (PubChem CID 45168283) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide
PubChem CID45168283
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N(C)CC3COCCO3)cc(-n3cnnn3)c2)s1
InChIInChI=1S/C19H21N5O3S/c1-13-3-4-18(28-13)14-7-15(9-16(8-14)24-12-20-21-22-24)19(25)23(2)10-17-11-26-5-6-27-17/h3-4,7-9,12,17H,5-6,10-11H2,1-2H3
InChIKeyRVDWMXIAKRFKIV-UHFFFAOYSA-N
XLogP2.19
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-diethyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide
CID 42540851
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide
CID 86287110
3-(1-benzothiophen-2-yl)-N-(furan-2-ylmethyl)-N-methyl-5-(tetrazol-1-yl)benzamide
CID 29211076
3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid
CID 125439013
6-amino-N-(1,4-dioxan-2-ylmethyl)-N-methylpyridine-2-carboxamide
CID 86285322
N-[2-(diethylamino)ethyl]-N-methyl-3-(3-methylphenyl)-5-(tetrazol-1-yl)benzamide
CID 42500060
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N,1-dimethyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 97205808
N-[[(2S)-1,4-dioxan-2-yl]methyl]-N,1-dimethyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 97205809
N-[2-(dimethylamino)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]-3-(tetrazol-1-yl)benzamide
CID 95303165
N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 25278674
1,4-dioxan-2-ylmethyl(methyl)carbamic acid
CID 68851137
N-ethyl-N-(2-hydroxyethyl)-3-(2-methylphenyl)-5-(tetrazol-1-yl)benzamide
CID 56859401

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide (CID 45168283) is N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide is Cc1ccc(-c2cc(C(=O)N(C)CC3COCCO3)cc(-n3cnnn3)c2)s1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide?
The InChIKey is RVDWMXIAKRFKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-13-3-4-18(28-13)14-7-15(9-16(8-14)24-12-20-21-22-24)19(25)23(2)10-17-11-26-5-6-27-17/h3-4,7-9,12,17H,5-6,10-11H2,1-2H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide?
N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide has a molecular weight of 399.48 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-5-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 45168283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).