N-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine

C17H31N3S — CID 65077595

IUPACN-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine
SMILESCCCN1CCCC(NCC)(c2nc(C(C)C)cs2)CC1
InChIInChI=1S/C17H31N3S/c1-5-10-20-11-7-8-17(9-12-20,18-6-2)16-19-15(13-21-16)14(3)4/h13-14,18H,5-12H2,1-4H3
InChIKeyNMLXIVCWSLHDPM-UHFFFAOYSA-N
MW309.52 g/mol
LogP3.97
Rot. Bonds6

About N-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine

N-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine (PubChem CID 65077595) has the molecular formula C17H31N3S and a molecular weight of 309.52 g/mol. Its IUPAC name is N-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine.

Molecular Properties

Compound NameN-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine
PubChem CID65077595
Molecular FormulaC17H31N3S
Molecular Weight309.52 g/mol
Exact Mass309.22
IUPAC NameN-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine
SMILESCCCN1CCCC(NCC)(c2nc(C(C)C)cs2)CC1
InChIInChI=1S/C17H31N3S/c1-5-10-20-11-7-8-17(9-12-20,18-6-2)16-19-15(13-21-16)14(3)4/h13-14,18H,5-12H2,1-4H3
InChIKeyNMLXIVCWSLHDPM-UHFFFAOYSA-N
XLogP3.97
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine?
The IUPAC name of N-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine (CID 65077595) is N-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine.
What is the SMILES notation for N-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine?
The canonical SMILES for N-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine is CCCN1CCCC(NCC)(c2nc(C(C)C)cs2)CC1.
What is the InChIKey of N-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine?
The InChIKey is NMLXIVCWSLHDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3S/c1-5-10-20-11-7-8-17(9-12-20,18-6-2)16-19-15(13-21-16)14(3)4/h13-14,18H,5-12H2,1-4H3.
What are the key properties of N-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine?
N-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine has a molecular weight of 309.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-1-propylazepan-4-amine is sourced from PubChem (CID 65077595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).