5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole

C13H21N3S — CID 112644972

IUPAC5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
SMILESCC1(C2CC2)CN(Cc2cncs2)CCCN1
InChIInChI=1S/C13H21N3S/c1-13(11-3-4-11)9-16(6-2-5-15-13)8-12-7-14-10-17-12/h7,10-11,15H,2-6,8-9H2,1H3
InChIKeySFBWUVLCXCSDDC-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.11
Rot. Bonds3

About 5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole

5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole (PubChem CID 112644972) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
PubChem CID112644972
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
SMILESCC1(C2CC2)CN(Cc2cncs2)CCCN1
InChIInChI=1S/C13H21N3S/c1-13(11-3-4-11)9-16(6-2-5-15-13)8-12-7-14-10-17-12/h7,10-11,15H,2-6,8-9H2,1H3
InChIKeySFBWUVLCXCSDDC-UHFFFAOYSA-N
XLogP2.11
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole (CID 112644972) is 5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole is CC1(C2CC2)CN(Cc2cncs2)CCCN1.
What is the InChIKey of 5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The InChIKey is SFBWUVLCXCSDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-13(11-3-4-11)9-16(6-2-5-15-13)8-12-7-14-10-17-12/h7,10-11,15H,2-6,8-9H2,1H3.
What are the key properties of 5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole has a molecular weight of 251.40 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 112644972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).