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

C29H29N3O4S2 — CID 6704426

IUPACN-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
SMILESCc1nnc(SC[C@H]2O[C@@H](c3ccc(NC(=O)c4ccccc4)cc3)OC(c3ccc(CO)cc3)[C@H]2C)s1
InChIInChI=1S/C29H29N3O4S2/c1-18-25(17-37-29-32-31-19(2)38-29)35-28(36-26(18)21-10-8-20(16-33)9-11-21)23-12-14-24(15-13-23)30-27(34)22-6-4-3-5-7-22/h3-15,18,25-26,28,33H,16-17H2,1-2H3,(H,30,34)/t18-,25+,26?,28+/m0/s1
InChIKeyATEPROFBFRHYMR-RVKRXBRISA-N
MW547.70 g/mol
LogP6.17
Rot. Bonds8

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

N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6704426) has the molecular formula C29H29N3O4S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
PubChem CID6704426
Molecular FormulaC29H29N3O4S2
Molecular Weight547.70 g/mol
Exact Mass547.16
IUPAC NameN-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
SMILESCc1nnc(SC[C@H]2O[C@@H](c3ccc(NC(=O)c4ccccc4)cc3)OC(c3ccc(CO)cc3)[C@H]2C)s1
InChIInChI=1S/C29H29N3O4S2/c1-18-25(17-37-29-32-31-19(2)38-29)35-28(36-26(18)21-10-8-20(16-33)9-11-21)23-12-14-24(15-13-23)30-27(34)22-6-4-3-5-7-22/h3-15,18,25-26,28,33H,16-17H2,1-2H3,(H,30,34)/t18-,25+,26?,28+/m0/s1
InChIKeyATEPROFBFRHYMR-RVKRXBRISA-N
XLogP6.17
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6705531
N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 4183683
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 3601863
4-[[2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3675231
1-(1-adamantyl)-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6705544
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 5150636
[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6683728
N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6704250
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6705350
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6689477
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6705372
N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 3709232

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?
The IUPAC name of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 6704426) is N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide.
What is the SMILES notation for N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?
The canonical SMILES for N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide is Cc1nnc(SC[C@H]2O[C@@H](c3ccc(NC(=O)c4ccccc4)cc3)OC(c3ccc(CO)cc3)[C@H]2C)s1.
What is the InChIKey of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?
The InChIKey is ATEPROFBFRHYMR-RVKRXBRISA-N. The full InChI is InChI=1S/C29H29N3O4S2/c1-18-25(17-37-29-32-31-19(2)38-29)35-28(36-26(18)21-10-8-20(16-33)9-11-21)23-12-14-24(15-13-23)30-27(34)22-6-4-3-5-7-22/h3-15,18,25-26,28,33H,16-17H2,1-2H3,(H,30,34)/t18-,25+,26?,28+/m0/s1.
What are the key properties of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?
N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 547.70 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6704426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).