N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine

C17H24N4S — CID 97468916

IUPACN,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine
SMILESCN(C)CCN1CCN(Cc2cccs2)Cc2cccnc21
InChIInChI=1S/C17H24N4S/c1-19(2)8-10-21-11-9-20(14-16-6-4-12-22-16)13-15-5-3-7-18-17(15)21/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeySMEPRUOFHVOODX-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.53
Rot. Bonds5

About N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine

N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine (PubChem CID 97468916) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine
PubChem CID97468916
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC NameN,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine
SMILESCN(C)CCN1CCN(Cc2cccs2)Cc2cccnc21
InChIInChI=1S/C17H24N4S/c1-19(2)8-10-21-11-9-20(14-16-6-4-12-22-16)13-15-5-3-7-18-17(15)21/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeySMEPRUOFHVOODX-UHFFFAOYSA-N
XLogP2.53
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine (CID 97468916) is N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine is CN(C)CCN1CCN(Cc2cccs2)Cc2cccnc21.
What is the InChIKey of N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine?
The InChIKey is SMEPRUOFHVOODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-19(2)8-10-21-11-9-20(14-16-6-4-12-22-16)13-15-5-3-7-18-17(15)21/h3-7,12H,8-11,13-14H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine?
N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine has a molecular weight of 316.47 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine is sourced from PubChem (CID 97468916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).