N-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide

C21H20N4O3S2 — CID 34729484

IUPACN-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
SMILESCc1nc2cc(NC(=O)CCSCc3nc4sc5c(c4c(=O)[nH]3)CCC5)ccc2o1
InChIInChI=1S/C21H20N4O3S2/c1-11-22-14-9-12(5-6-15(14)28-11)23-18(26)7-8-29-10-17-24-20(27)19-13-3-2-4-16(13)30-21(19)25-17/h5-6,9H,2-4,7-8,10H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyWSKBBYFVJWIMHB-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.18
Rot. Bonds6

About N-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide

N-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide (PubChem CID 34729484) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
PubChem CID34729484
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC NameN-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
SMILESCc1nc2cc(NC(=O)CCSCc3nc4sc5c(c4c(=O)[nH]3)CCC5)ccc2o1
InChIInChI=1S/C21H20N4O3S2/c1-11-22-14-9-12(5-6-15(14)28-11)23-18(26)7-8-29-10-17-24-20(27)19-13-3-2-4-16(13)30-21(19)25-17/h5-6,9H,2-4,7-8,10H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyWSKBBYFVJWIMHB-UHFFFAOYSA-N
XLogP4.18
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26719724
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 26721334
N-(4-amino-3,5-dichlorophenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 55362883
N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 55681274
3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
CID 55963046
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 55519976
N-(2-methoxy-5-methylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26721897
N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 37345534
N-(5-chloro-2,4-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 24514320
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide
CID 55333314
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 55993217
N-(3-chloro-4-methoxyphenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 27255972

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide (CID 34729484) is N-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide is Cc1nc2cc(NC(=O)CCSCc3nc4sc5c(c4c(=O)[nH]3)CCC5)ccc2o1.
What is the InChIKey of N-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?
The InChIKey is WSKBBYFVJWIMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-11-22-14-9-12(5-6-15(14)28-11)23-18(26)7-8-29-10-17-24-20(27)19-13-3-2-4-16(13)30-21(19)25-17/h5-6,9H,2-4,7-8,10H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of N-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?
N-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide has a molecular weight of 440.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 34729484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).