2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine

C12H21N5S — CID 65270444

IUPAC2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine
SMILESNCCN1CCCN(c2nc(C3CC3)ns2)CC1
InChIInChI=1S/C12H21N5S/c13-4-7-16-5-1-6-17(9-8-16)12-14-11(15-18-12)10-2-3-10/h10H,1-9,13H2
InChIKeyGMYCXRLCOOGNIN-UHFFFAOYSA-N
MW267.40 g/mol
LogP0.89
Rot. Bonds4

About 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine

2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine (PubChem CID 65270444) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine
PubChem CID65270444
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine
SMILESNCCN1CCCN(c2nc(C3CC3)ns2)CC1
InChIInChI=1S/C12H21N5S/c13-4-7-16-5-1-6-17(9-8-16)12-14-11(15-18-12)10-2-3-10/h10H,1-9,13H2
InChIKeyGMYCXRLCOOGNIN-UHFFFAOYSA-N
XLogP0.89
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 71861526
3-Cyclopropyl-5-(4-methyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 71924245
5-(Azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole
CID 71925345
3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 164632064
1-(3-Methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
CID 54595871
3-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine
CID 107304469
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine
CID 107304470
4-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine
CID 107304472
2-Methyl-3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine
CID 107304474
N'-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-(2,2-difluoroethyl)ethane-1,2-diamine
CID 107494115
N'-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494312
N-(cyclopropylmethyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
CID 71870015

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine?
The IUPAC name of 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine (CID 65270444) is 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine?
The canonical SMILES for 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine is NCCN1CCCN(c2nc(C3CC3)ns2)CC1.
What is the InChIKey of 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine?
The InChIKey is GMYCXRLCOOGNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c13-4-7-16-5-1-6-17(9-8-16)12-14-11(15-18-12)10-2-3-10/h10H,1-9,13H2.
What are the key properties of 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine?
2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine has a molecular weight of 267.40 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine is sourced from PubChem (CID 65270444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).