(4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride

C15H23ClF2N4OS — CID 120954792

IUPAC(4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCc1nc(CN2CCCN(C(=O)C3CC(F)(F)CN3)CC2)cs1.Cl
InChIInChI=1S/C15H22F2N4OS.ClH/c1-11-19-12(9-23-11)8-20-3-2-4-21(6-5-20)14(22)13-7-15(16,17)10-18-13;/h9,13,18H,2-8,10H2,1H3;1H
InChIKeyVJAYHJPOEFXVLN-UHFFFAOYSA-N
MW380.89 g/mol
LogP1.90
Rot. Bonds3

About (4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride

(4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 120954792) has the molecular formula C15H23ClF2N4OS and a molecular weight of 380.89 g/mol. Its IUPAC name is (4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID120954792
Molecular FormulaC15H23ClF2N4OS
Molecular Weight380.89 g/mol
Exact Mass380.12
IUPAC Name(4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCc1nc(CN2CCCN(C(=O)C3CC(F)(F)CN3)CC2)cs1.Cl
InChIInChI=1S/C15H22F2N4OS.ClH/c1-11-19-12(9-23-11)8-20-3-2-4-21(6-5-20)14(22)13-7-15(16,17)10-18-13;/h9,13,18H,2-8,10H2,1H3;1H
InChIKeyVJAYHJPOEFXVLN-UHFFFAOYSA-N
XLogP1.90
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.89
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride (CID 120954792) is (4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for (4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride is Cc1nc(CN2CCCN(C(=O)C3CC(F)(F)CN3)CC2)cs1.Cl.
What is the InChIKey of (4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is VJAYHJPOEFXVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4OS.ClH/c1-11-19-12(9-23-11)8-20-3-2-4-21(6-5-20)14(22)13-7-15(16,17)10-18-13;/h9,13,18H,2-8,10H2,1H3;1H.
What are the key properties of (4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
(4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 380.89 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120954792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).