N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

C35H37N3O5S — CID 3333888

IUPACN-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
SMILESCCNC(=O)Nc1cccc(C2OC(CSc3ccc(NC(C)=O)cc3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C35H37N3O5S/c1-3-36-35(41)38-29-11-7-10-27(20-29)34-42-31(22-44-30-18-16-28(17-19-30)37-23(2)40)32(25-8-5-4-6-9-25)33(43-34)26-14-12-24(21-39)13-15-26/h4-20,31-34,39H,3,21-22H2,1-2H3,(H,37,40)(H2,36,38,41)
InChIKeyNJWOPASJLMMHSF-UHFFFAOYSA-N
MW611.76 g/mol
LogP7.01
Rot. Bonds10

About N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 3333888) has the molecular formula C35H37N3O5S and a molecular weight of 611.76 g/mol. Its IUPAC name is N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
PubChem CID3333888
Molecular FormulaC35H37N3O5S
Molecular Weight611.76 g/mol
Exact Mass611.25
IUPAC NameN-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
SMILESCCNC(=O)Nc1cccc(C2OC(CSc3ccc(NC(C)=O)cc3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C35H37N3O5S/c1-3-36-35(41)38-29-11-7-10-27(20-29)34-42-31(22-44-30-18-16-28(17-19-30)37-23(2)40)32(25-8-5-4-6-9-25)33(43-34)26-14-12-24(21-39)13-15-26/h4-20,31-34,39H,3,21-22H2,1-2H3,(H,37,40)(H2,36,38,41)
InChIKeyNJWOPASJLMMHSF-UHFFFAOYSA-N
XLogP7.01
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6681203
1-ethyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 6682345
N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6691195
4-[[(4S,5R,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6680620
1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 5143297
[6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 3505662
1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6681170
ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 4251002
1-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 4307239
4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690504
4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4295956
N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6685451

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (CID 3333888) is N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is CCNC(=O)Nc1cccc(C2OC(CSc3ccc(NC(C)=O)cc3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)c1.
What is the InChIKey of N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
The InChIKey is NJWOPASJLMMHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5S/c1-3-36-35(41)38-29-11-7-10-27(20-29)34-42-31(22-44-30-18-16-28(17-19-30)37-23(2)40)32(25-8-5-4-6-9-25)33(43-34)26-14-12-24(21-39)13-15-26/h4-20,31-34,39H,3,21-22H2,1-2H3,(H,37,40)(H2,36,38,41).
What are the key properties of N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 611.76 g/mol, XLogP of 7.01, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 3333888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).