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

C12H19N3S — CID 64949220

IUPAC4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
SMILESc1nc(CN2CCCNC(C3CC3)C2)cs1
InChIInChI=1S/C12H19N3S/c1-4-13-12(10-2-3-10)7-15(5-1)6-11-8-16-9-14-11/h8-10,12-13H,1-7H2
InChIKeySBMUJNIKYIPTPI-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.72
Rot. Bonds3

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

4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole (PubChem CID 64949220) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
PubChem CID64949220
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
SMILESc1nc(CN2CCCNC(C3CC3)C2)cs1
InChIInChI=1S/C12H19N3S/c1-4-13-12(10-2-3-10)7-15(5-1)6-11-8-16-9-14-11/h8-10,12-13H,1-7H2
InChIKeySBMUJNIKYIPTPI-UHFFFAOYSA-N
XLogP1.72
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole (CID 64949220) is 4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole is c1nc(CN2CCCNC(C3CC3)C2)cs1.
What is the InChIKey of 4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The InChIKey is SBMUJNIKYIPTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-4-13-12(10-2-3-10)7-15(5-1)6-11-8-16-9-14-11/h8-10,12-13H,1-7H2.
What are the key properties of 4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole has a molecular weight of 237.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 64949220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).