1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea

C29H30N4O4S2 — CID 6706625

IUPAC1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
SMILESCc1nnc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(NC(=O)NCc4ccccc4)cc3)O2)s1
InChIInChI=1S/C29H30N4O4S2/c1-19-32-33-29(39-19)38-18-25-15-26(22-9-7-21(17-34)8-10-22)37-27(36-25)23-11-13-24(14-12-23)31-28(35)30-16-20-5-3-2-4-6-20/h2-14,25-27,34H,15-18H2,1H3,(H2,30,31,35)/t25-,26+,27+/m0/s1
InChIKeyPAISPSZAJMDQAJ-OYUWMTPXSA-N
MW562.72 g/mol
LogP6.00
Rot. Bonds9

About 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea

1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6706625) has the molecular formula C29H30N4O4S2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
PubChem CID6706625
Molecular FormulaC29H30N4O4S2
Molecular Weight562.72 g/mol
Exact Mass562.17
IUPAC Name1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
SMILESCc1nnc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(NC(=O)NCc4ccccc4)cc3)O2)s1
InChIInChI=1S/C29H30N4O4S2/c1-19-32-33-29(39-19)38-18-25-15-26(22-9-7-21(17-34)8-10-22)37-27(36-25)23-11-13-24(14-12-23)31-28(35)30-16-20-5-3-2-4-6-20/h2-14,25-27,34H,15-18H2,1H3,(H2,30,31,35)/t25-,26+,27+/m0/s1
InChIKeyPAISPSZAJMDQAJ-OYUWMTPXSA-N
XLogP6.00
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea
CID 5191873
ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 6695141
8-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6673643
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-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6706612
N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6700623
N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6695129
1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6706457
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 3509549
2-[[(2R,4R,6S)-2-[4-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6707842
4-[[2-[4-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4226923
N-[4-[[(2R,4R,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6702289

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6706625) is 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea is Cc1nnc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(NC(=O)NCc4ccccc4)cc3)O2)s1.
What is the InChIKey of 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea?
The InChIKey is PAISPSZAJMDQAJ-OYUWMTPXSA-N. The full InChI is InChI=1S/C29H30N4O4S2/c1-19-32-33-29(39-19)38-18-25-15-26(22-9-7-21(17-34)8-10-22)37-27(36-25)23-11-13-24(14-12-23)31-28(35)30-16-20-5-3-2-4-6-20/h2-14,25-27,34H,15-18H2,1H3,(H2,30,31,35)/t25-,26+,27+/m0/s1.
What are the key properties of 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea?
1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 562.72 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6706625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).