[2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate

C28H25N5O2S — CID 146459790

IUPAC[2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate
SMILES[H]/N=C(\N)c1ccc2cc(-c3nc4c(s3)CCC(OC(N)=O)C4)n(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C28H25N5O2S/c29-26(30)18-9-8-17-12-24(27-32-22-14-20(35-28(31)34)10-11-25(22)36-27)33(23(17)13-18)15-19-6-3-5-16-4-1-2-7-21(16)19/h1-9,12-13,20H,10-11,14-15H2,(H3,29,30)(H2,31,34)
InChIKeyFNICMJKVWZDGNB-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.20
Rot. Bonds5

About [2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate

[2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate (PubChem CID 146459790) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is [2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate.

Molecular Properties

Compound Name[2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate
PubChem CID146459790
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC Name[2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate
SMILES[H]/N=C(\N)c1ccc2cc(-c3nc4c(s3)CCC(OC(N)=O)C4)n(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C28H25N5O2S/c29-26(30)18-9-8-17-12-24(27-32-22-14-20(35-28(31)34)10-11-25(22)36-27)33(23(17)13-18)15-19-6-3-5-16-4-1-2-7-21(16)19/h1-9,12-13,20H,10-11,14-15H2,(H3,29,30)(H2,31,34)
InChIKeyFNICMJKVWZDGNB-UHFFFAOYSA-N
XLogP5.20
TPSA120.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
CID 147984686
1-(naphthalen-1-ylmethyl)-2-(2-oxo-1,3-oxazolidin-3-yl)indole-6-carboximidamide
CID 146459868
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide
CID 147392136
1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid
CID 167340909
3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341292
N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide
CID 167341024
6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
CID 147746992
[4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 167340916
3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 146459893
6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 146459738
methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate
CID 74763858

Frequently Asked Questions

What is the IUPAC name of [2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate?
The IUPAC name of [2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate (CID 146459790) is [2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate.
What is the SMILES notation for [2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate?
The canonical SMILES for [2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate is [H]/N=C(\N)c1ccc2cc(-c3nc4c(s3)CCC(OC(N)=O)C4)n(Cc3cccc4ccccc34)c2c1.
What is the InChIKey of [2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate?
The InChIKey is FNICMJKVWZDGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c29-26(30)18-9-8-17-12-24(27-32-22-14-20(35-28(31)34)10-11-25(22)36-27)33(23(17)13-18)15-19-6-3-5-16-4-1-2-7-21(16)19/h1-9,12-13,20H,10-11,14-15H2,(H3,29,30)(H2,31,34).
What are the key properties of [2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate?
[2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate has a molecular weight of 495.61 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl] carbamate is sourced from PubChem (CID 146459790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).