2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide

C26H32N4O2S — CID 168939989

IUPAC2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNC(=O)CN(SC)C1CCN(C2(c3cccc4ccccc34)CC2)CC1
InChIInChI=1S/C26H32N4O2S/c1-3-15-27-24(31)18-28-25(32)19-30(33-2)21-11-16-29(17-12-21)26(13-14-26)23-10-6-8-20-7-4-5-9-22(20)23/h1,4-10,21H,11-19H2,2H3,(H,27,31)(H,28,32)
InChIKeyTUXBTMJGKWWQQX-UHFFFAOYSA-N
MW464.64 g/mol
LogP2.74
Rot. Bonds9

About 2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide

2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide (PubChem CID 168939989) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide
PubChem CID168939989
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNC(=O)CN(SC)C1CCN(C2(c3cccc4ccccc34)CC2)CC1
InChIInChI=1S/C26H32N4O2S/c1-3-15-27-24(31)18-28-25(32)19-30(33-2)21-11-16-29(17-12-21)26(13-14-26)23-10-6-8-20-7-4-5-9-22(20)23/h1,4-10,21H,11-19H2,2H3,(H,27,31)(H,28,32)
InChIKeyTUXBTMJGKWWQQX-UHFFFAOYSA-N
XLogP2.74
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide (CID 168939989) is 2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide is C#CCNC(=O)CNC(=O)CN(SC)C1CCN(C2(c3cccc4ccccc34)CC2)CC1.
What is the InChIKey of 2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide?
The InChIKey is TUXBTMJGKWWQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-3-15-27-24(31)18-28-25(32)19-30(33-2)21-11-16-29(17-12-21)26(13-14-26)23-10-6-8-20-7-4-5-9-22(20)23/h1,4-10,21H,11-19H2,2H3,(H,27,31)(H,28,32).
What are the key properties of 2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide?
2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide has a molecular weight of 464.64 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide is sourced from PubChem (CID 168939989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).