N-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C27H23N7O6S2 — CID 135795943

IUPACN-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(-c3nc4cc(NC(=O)CSc5nc(C)cc(=O)[nH]5)ccc4o3)c(O)c2)n1
InChIInChI=1S/C27H23N7O6S2/c1-13-7-21(36)33-26(28-13)41-11-23(38)30-15-4-6-20-18(9-15)32-25(40-20)17-5-3-16(10-19(17)35)31-24(39)12-42-27-29-14(2)8-22(37)34-27/h3-10,35H,11-12H2,1-2H3,(H,30,38)(H,31,39)(H,28,33,36)(H,29,34,37)
InChIKeyBKMVRFIQBBNGLT-UHFFFAOYSA-N
MW605.66 g/mol
LogP3.45
Rot. Bonds9

About N-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135795943) has the molecular formula C27H23N7O6S2 and a molecular weight of 605.66 g/mol. Its IUPAC name is N-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135795943
Molecular FormulaC27H23N7O6S2
Molecular Weight605.66 g/mol
Exact Mass605.12
IUPAC NameN-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(-c3nc4cc(NC(=O)CSc5nc(C)cc(=O)[nH]5)ccc4o3)c(O)c2)n1
InChIInChI=1S/C27H23N7O6S2/c1-13-7-21(36)33-26(28-13)41-11-23(38)30-15-4-6-20-18(9-15)32-25(40-20)17-5-3-16(10-19(17)35)31-24(39)12-42-27-29-14(2)8-22(37)34-27/h3-10,35H,11-12H2,1-2H3,(H,30,38)(H,31,39)(H,28,33,36)(H,29,34,37)
InChIKeyBKMVRFIQBBNGLT-UHFFFAOYSA-N
XLogP3.45
TPSA195.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide
CID 135795927
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 135399372
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135516043
N-[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 136794425
N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 137144407
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(2-methylpropyl)phenyl]acetamide
CID 135461502
N-(3-bromo-4-methoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135455797
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135996149
N-(2,4-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135399216
N-[3-hydroxy-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]acetamide
CID 135658749

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135795943) is N-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(-c3nc4cc(NC(=O)CSc5nc(C)cc(=O)[nH]5)ccc4o3)c(O)c2)n1.
What is the InChIKey of N-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is BKMVRFIQBBNGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O6S2/c1-13-7-21(36)33-26(28-13)41-11-23(38)30-15-4-6-20-18(9-15)32-25(40-20)17-5-3-16(10-19(17)35)31-24(39)12-42-27-29-14(2)8-22(37)34-27/h3-10,35H,11-12H2,1-2H3,(H,30,38)(H,31,39)(H,28,33,36)(H,29,34,37).
What are the key properties of N-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 605.66 g/mol, XLogP of 3.45, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135795943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).