2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C18H20N6O3S2 — CID 3189463

IUPAC2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)cc1OC
InChIInChI=1S/C18H20N6O3S2/c1-26-13-8-7-11(9-14(13)27-2)24-18(21-22-23-24)28-10-16(25)20-17-19-12-5-3-4-6-15(12)29-17/h7-9H,3-6,10H2,1-2H3,(H,19,20,25)
InChIKeyPVDPFPBCBMGJTQ-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.75
Rot. Bonds7

About 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 3189463) has the molecular formula C18H20N6O3S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID3189463
Molecular FormulaC18H20N6O3S2
Molecular Weight432.53 g/mol
Exact Mass432.10
IUPAC Name2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)cc1OC
InChIInChI=1S/C18H20N6O3S2/c1-26-13-8-7-11(9-14(13)27-2)24-18(21-22-23-24)28-10-16(25)20-17-19-12-5-3-4-6-15(12)29-17/h7-9H,3-6,10H2,1-2H3,(H,19,20,25)
InChIKeyPVDPFPBCBMGJTQ-UHFFFAOYSA-N
XLogP2.75
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(3,4-dimethoxyphenyl)-5-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 16755846
2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 644402
2-(1-Cyclohexyl-1H-tetrazol-5-ylsulfanyl)-N-(6-methoxy-benzothiazol-2-yl)-acetamide
CID 644723
2-[1-(2,5-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(4,5-dimethyl-thiazol-2-yl)-acetamide
CID 645265
2-[1-(3,4-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 646327
2-[1-(3,4-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(6-methyl-pyridin-2-yl)-acetamide
CID 653701
2-[1-(4-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 1152813
N-1,3-benzodioxol-5-yl-N'-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 2956959
2-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 3189490
N-[5-[2-(3-methoxyanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]-3-methylbutanamide
CID 11958500
N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide
CID 11958608
N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 11210608

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 3189463) is 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is COc1ccc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is PVDPFPBCBMGJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S2/c1-26-13-8-7-11(9-14(13)27-2)24-18(21-22-23-24)28-10-16(25)20-17-19-12-5-3-4-6-15(12)29-17/h7-9H,3-6,10H2,1-2H3,(H,19,20,25).
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 432.53 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 3189463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).