2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C30H30F4N10O2S2 — CID 123252332

IUPAC2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccc(N2CC(F)(F)C2)cn1)Nc1nnc(C2CCCC(c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)cn4)s3)C2)s1
InChIInChI=1S/C30H30F4N10O2S2/c31-29(32)13-43(14-29)21-6-4-19(35-11-21)9-23(45)37-27-41-39-25(47-27)17-2-1-3-18(8-17)26-40-42-28(48-26)38-24(46)10-20-5-7-22(12-36-20)44-15-30(33,34)16-44/h4-7,11-12,17-18H,1-3,8-10,13-16H2,(H,37,41,45)(H,38,42,46)
InChIKeySCCXMUCOHBFVQX-UHFFFAOYSA-N
MW702.76 g/mol
LogP4.89
Rot. Bonds10

About 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 123252332) has the molecular formula C30H30F4N10O2S2 and a molecular weight of 702.76 g/mol. Its IUPAC name is 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID123252332
Molecular FormulaC30H30F4N10O2S2
Molecular Weight702.76 g/mol
Exact Mass702.19
IUPAC Name2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccc(N2CC(F)(F)C2)cn1)Nc1nnc(C2CCCC(c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)cn4)s3)C2)s1
InChIInChI=1S/C30H30F4N10O2S2/c31-29(32)13-43(14-29)21-6-4-19(35-11-21)9-23(45)37-27-41-39-25(47-27)17-2-1-3-18(8-17)26-40-42-28(48-26)38-24(46)10-20-5-7-22(12-36-20)44-15-30(33,34)16-44/h4-7,11-12,17-18H,1-3,8-10,13-16H2,(H,37,41,45)(H,38,42,46)
InChIKeySCCXMUCOHBFVQX-UHFFFAOYSA-N
XLogP4.89
TPSA142.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.76
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 123252332) is 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccc(N2CC(F)(F)C2)cn1)Nc1nnc(C2CCCC(c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)cn4)s3)C2)s1.
What is the InChIKey of 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is SCCXMUCOHBFVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N10O2S2/c31-29(32)13-43(14-29)21-6-4-19(35-11-21)9-23(45)37-27-41-39-25(47-27)17-2-1-3-18(8-17)26-40-42-28(48-26)38-24(46)10-20-5-7-22(12-36-20)44-15-30(33,34)16-44/h4-7,11-12,17-18H,1-3,8-10,13-16H2,(H,37,41,45)(H,38,42,46).
What are the key properties of 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 702.76 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 123252332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).