2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole

C19H19F3N4O2S3 — CID 2795729

IUPAC2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)s2)cs1
InChIInChI=1S/C19H19F3N4O2S3/c1-13-24-15(12-29-13)16-4-6-18(30-16)31(27,28)26-8-2-7-25(9-10-26)17-5-3-14(11-23-17)19(20,21)22/h3-6,11-12H,2,7-10H2,1H3
InChIKeyFBLUTNGULJRBNJ-UHFFFAOYSA-N
MW488.58 g/mol
LogP4.49
Rot. Bonds4

About 2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole

2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole (PubChem CID 2795729) has the molecular formula C19H19F3N4O2S3 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole
PubChem CID2795729
Molecular FormulaC19H19F3N4O2S3
Molecular Weight488.58 g/mol
Exact Mass488.06
IUPAC Name2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)s2)cs1
InChIInChI=1S/C19H19F3N4O2S3/c1-13-24-15(12-29-13)16-4-6-18(30-16)31(27,28)26-8-2-7-25(9-10-26)17-5-3-14(11-23-17)19(20,21)22/h3-6,11-12H,2,7-10H2,1H3
InChIKeyFBLUTNGULJRBNJ-UHFFFAOYSA-N
XLogP4.49
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole (CID 2795729) is 2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole is Cc1nc(-c2ccc(S(=O)(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)s2)cs1.
What is the InChIKey of 2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole?
The InChIKey is FBLUTNGULJRBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S3/c1-13-24-15(12-29-13)16-4-6-18(30-16)31(27,28)26-8-2-7-25(9-10-26)17-5-3-14(11-23-17)19(20,21)22/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of 2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole?
2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole has a molecular weight of 488.58 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole is sourced from PubChem (CID 2795729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).