N-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide

C18H21F2N3O2S — CID 162366982

IUPACN-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide
SMILESO=C(CCCN1CCCOCC1)Nc1cnc(-c2ccc(F)cc2F)s1
InChIInChI=1S/C18H21F2N3O2S/c19-13-4-5-14(15(20)11-13)18-21-12-17(26-18)22-16(24)3-1-6-23-7-2-9-25-10-8-23/h4-5,11-12H,1-3,6-10H2,(H,22,24)
InChIKeyRPGKIKHEBZDURC-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.53
Rot. Bonds6

About N-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide

N-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide (PubChem CID 162366982) has the molecular formula C18H21F2N3O2S and a molecular weight of 381.45 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide
PubChem CID162366982
Molecular FormulaC18H21F2N3O2S
Molecular Weight381.45 g/mol
Exact Mass381.13
IUPAC NameN-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide
SMILESO=C(CCCN1CCCOCC1)Nc1cnc(-c2ccc(F)cc2F)s1
InChIInChI=1S/C18H21F2N3O2S/c19-13-4-5-14(15(20)11-13)18-21-12-17(26-18)22-16(24)3-1-6-23-7-2-9-25-10-8-23/h4-5,11-12H,1-3,6-10H2,(H,22,24)
InChIKeyRPGKIKHEBZDURC-UHFFFAOYSA-N
XLogP3.53
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-yl)-N-[2-(3,4-difluorophenyl)-1,3-thiazol-5-yl]butanamide
CID 164609998
N-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-4-piperidin-1-ylbutanamide
CID 164610288
4-(azepan-1-yl)-N-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]butanamide
CID 164622247
4-(azepan-1-yl)-N-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]butanamide
CID 164622624
4-(azepan-1-yl)-N-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]butanamide
CID 164626821
US11370784, Example 28
CID 141758446
4-(azepan-1-yl)-N-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]butanamide
CID 164613417
4-(azepan-1-yl)-N-(2-phenyl-1,3-thiazol-5-yl)butanamide
CID 164614189
N-(2-phenyl-1,3-thiazol-5-yl)acetamide
CID 132341936
4-cyano-N-(2-phenyl-1,3-thiazol-5-yl)morpholine-2-carboxamide
CID 166730191
N-methyl-N'-(2-phenyl-1,3-thiazol-5-yl)pentanediamide
CID 86817603
N-(2-phenyl-1,3-thiazol-5-yl)piperidine-4-carboxamide
CID 91647273

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide?
The IUPAC name of N-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide (CID 162366982) is N-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide?
The canonical SMILES for N-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide is O=C(CCCN1CCCOCC1)Nc1cnc(-c2ccc(F)cc2F)s1.
What is the InChIKey of N-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide?
The InChIKey is RPGKIKHEBZDURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2S/c19-13-4-5-14(15(20)11-13)18-21-12-17(26-18)22-16(24)3-1-6-23-7-2-9-25-10-8-23/h4-5,11-12H,1-3,6-10H2,(H,22,24).
What are the key properties of N-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide?
N-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide has a molecular weight of 381.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]-4-(1,4-oxazepan-4-yl)butanamide is sourced from PubChem (CID 162366982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).