N-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

C37H43N3O5S — CID 4251619

IUPACN-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3ccc(NC(=O)NC45CC6CC(CC(C6)C4)C5)cc3)O2)cc1
InChIInChI=1S/C37H43N3O5S/c1-23(42)38-30-10-12-33(13-11-30)46-22-32-17-34(28-4-2-24(21-41)3-5-28)45-35(44-32)29-6-8-31(9-7-29)39-36(43)40-37-18-25-14-26(19-37)16-27(15-25)20-37/h2-13,25-27,32,34-35,41H,14-22H2,1H3,(H,38,42)(H2,39,40,43)
InChIKeyCGBIBEDDFXMLQZ-UHFFFAOYSA-N
MW641.83 g/mol
LogP7.57
Rot. Bonds9

About N-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

N-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 4251619) has the molecular formula C37H43N3O5S and a molecular weight of 641.83 g/mol. Its IUPAC name is N-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
PubChem CID4251619
Molecular FormulaC37H43N3O5S
Molecular Weight641.83 g/mol
Exact Mass641.29
IUPAC NameN-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3ccc(NC(=O)NC45CC6CC(CC(C6)C4)C5)cc3)O2)cc1
InChIInChI=1S/C37H43N3O5S/c1-23(42)38-30-10-12-33(13-11-30)46-22-32-17-34(28-4-2-24(21-41)3-5-28)45-35(44-32)29-6-8-31(9-7-29)39-36(43)40-37-18-25-14-26(19-37)16-27(15-25)20-37/h2-13,25-27,32,34-35,41H,14-22H2,1H3,(H,38,42)(H2,39,40,43)
InChIKeyCGBIBEDDFXMLQZ-UHFFFAOYSA-N
XLogP7.57
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.83
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[(2R,4R,6S)-2-[4-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6707989
N-[4-[[(2R,4R,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6702289
1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6706477
1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6706519
2-[[(2S,4S,6R)-2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6706834
5-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6678314
1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 4650098
1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6707107
N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 4251612
prop-2-enyl N-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 6707969
1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 6694023
N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 4190033

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (CID 4251619) is N-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3ccc(NC(=O)NC45CC6CC(CC(C6)C4)C5)cc3)O2)cc1.
What is the InChIKey of N-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
The InChIKey is CGBIBEDDFXMLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O5S/c1-23(42)38-30-10-12-33(13-11-30)46-22-32-17-34(28-4-2-24(21-41)3-5-28)45-35(44-32)29-6-8-31(9-7-29)39-36(43)40-37-18-25-14-26(19-37)16-27(15-25)20-37/h2-13,25-27,32,34-35,41H,14-22H2,1H3,(H,38,42)(H2,39,40,43).
What are the key properties of N-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
N-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 641.83 g/mol, XLogP of 7.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 4251619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).