(2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C19H17F3N4OS2 — CID 38710863

IUPAC(2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1csc(-c2cccs2)n1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H17F3N4OS2/c20-19(21,22)13-4-5-16(23-11-13)25-6-2-7-26(9-8-25)18(27)14-12-29-17(24-14)15-3-1-10-28-15/h1,3-5,10-12H,2,6-9H2
InChIKeyYIBCYPBQDRZFRR-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.64
Rot. Bonds3

About (2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

(2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 38710863) has the molecular formula C19H17F3N4OS2 and a molecular weight of 438.50 g/mol. Its IUPAC name is (2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID38710863
Molecular FormulaC19H17F3N4OS2
Molecular Weight438.50 g/mol
Exact Mass438.08
IUPAC Name(2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1csc(-c2cccs2)n1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H17F3N4OS2/c20-19(21,22)13-4-5-16(23-11-13)25-6-2-7-26(9-8-25)18(27)14-12-29-17(24-14)15-3-1-10-28-15/h1,3-5,10-12H,2,6-9H2
InChIKeyYIBCYPBQDRZFRR-UHFFFAOYSA-N
XLogP4.64
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809948
2-thiophen-2-yl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 46615207
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 32688287
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 131931744
3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 55414521
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46517348
[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 90510362
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 52907446
phenyl-[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 78813030
piperidin-1-yl-[1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methanone
CID 55438799

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 38710863) is (2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is O=C(c1csc(-c2cccs2)n1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is YIBCYPBQDRZFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS2/c20-19(21,22)13-4-5-16(23-11-13)25-6-2-7-26(9-8-25)18(27)14-12-29-17(24-14)15-3-1-10-28-15/h1,3-5,10-12H,2,6-9H2.
What are the key properties of (2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
(2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 438.50 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 38710863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).