N-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide

C21H30N4OS — CID 47706614

IUPACN-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
SMILESCCN(Cc1ccccc1)C(=O)C(C)N1CCCN(c2nc(C)cs2)CC1
InChIInChI=1S/C21H30N4OS/c1-4-23(15-19-9-6-5-7-10-19)20(26)18(3)24-11-8-12-25(14-13-24)21-22-17(2)16-27-21/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3
InChIKeyQJESMUHFCRBYLF-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.40
Rot. Bonds6

About N-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide

N-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide (PubChem CID 47706614) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
PubChem CID47706614
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC NameN-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
SMILESCCN(Cc1ccccc1)C(=O)C(C)N1CCCN(c2nc(C)cs2)CC1
InChIInChI=1S/C21H30N4OS/c1-4-23(15-19-9-6-5-7-10-19)20(26)18(3)24-11-8-12-25(14-13-24)21-22-17(2)16-27-21/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3
InChIKeyQJESMUHFCRBYLF-UHFFFAOYSA-N
XLogP3.40
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide (CID 47706614) is N-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide is CCN(Cc1ccccc1)C(=O)C(C)N1CCCN(c2nc(C)cs2)CC1.
What is the InChIKey of N-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is QJESMUHFCRBYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-4-23(15-19-9-6-5-7-10-19)20(26)18(3)24-11-8-12-25(14-13-24)21-22-17(2)16-27-21/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3.
What are the key properties of N-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
N-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 386.57 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 47706614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).