N-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide

C19H29N3O2S — CID 87022176

IUPACN-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
SMILESC=C(C)CN(CC)C(=O)C(C)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C19H29N3O2S/c1-5-20(13-15(2)3)18(23)16(4)21-8-6-9-22(11-10-21)19(24)17-7-12-25-14-17/h7,12,14,16H,2,5-6,8-11,13H2,1,3-4H3
InChIKeyOLKWGJHQEKSUAD-UHFFFAOYSA-N
MW363.53 g/mol
LogP2.71
Rot. Bonds6

About N-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide

N-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide (PubChem CID 87022176) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is N-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
PubChem CID87022176
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC NameN-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
SMILESC=C(C)CN(CC)C(=O)C(C)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C19H29N3O2S/c1-5-20(13-15(2)3)18(23)16(4)21-8-6-9-22(11-10-21)19(24)17-7-12-25-14-17/h7,12,14,16H,2,5-6,8-11,13H2,1,3-4H3
InChIKeyOLKWGJHQEKSUAD-UHFFFAOYSA-N
XLogP2.71
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide (CID 87022176) is N-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide is C=C(C)CN(CC)C(=O)C(C)N1CCCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of N-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is OLKWGJHQEKSUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-5-20(13-15(2)3)18(23)16(4)21-8-6-9-22(11-10-21)19(24)17-7-12-25-14-17/h7,12,14,16H,2,5-6,8-11,13H2,1,3-4H3.
What are the key properties of N-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
N-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 363.53 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 87022176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).