N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

C19H18N6OS2 — CID 4803701

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(Sc1nnnn1C)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H18N6OS2/c1-12(27-19-22-23-24-25(19)2)18(26)20-14-9-7-13(8-10-14)11-17-21-15-5-3-4-6-16(15)28-17/h3-10,12H,11H2,1-2H3,(H,20,26)
InChIKeyQBXPPWJWRUDYAN-UHFFFAOYSA-N
MW410.53 g/mol
LogP3.53
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 4803701) has the molecular formula C19H18N6OS2 and a molecular weight of 410.53 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
PubChem CID4803701
Molecular FormulaC19H18N6OS2
Molecular Weight410.53 g/mol
Exact Mass410.10
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(Sc1nnnn1C)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H18N6OS2/c1-12(27-19-22-23-24-25(19)2)18(26)20-14-9-7-13(8-10-14)11-17-21-15-5-3-4-6-16(15)28-17/h3-10,12H,11H2,1-2H3,(H,20,26)
InChIKeyQBXPPWJWRUDYAN-UHFFFAOYSA-N
XLogP3.53
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7866881
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8706909
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
(2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 8020095
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 112794952
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177
N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 18281964
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 16547430
N-(1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51203335
2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide
CID 30158230
[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814627

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (CID 4803701) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide is CC(Sc1nnnn1C)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is QBXPPWJWRUDYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS2/c1-12(27-19-22-23-24-25(19)2)18(26)20-14-9-7-13(8-10-14)11-17-21-15-5-3-4-6-16(15)28-17/h3-10,12H,11H2,1-2H3,(H,20,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 410.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 4803701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).