tert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate

C25H29N3O2S — CID 18684930

IUPACtert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(NC3CCSCC3)nc2)c2ccccc12
InChIInChI=1S/C25H29N3O2S/c1-25(2,3)30-24(29)28-22-10-9-19(20-6-4-5-7-21(20)22)17-8-11-23(26-16-17)27-18-12-14-31-15-13-18/h4-11,16,18H,12-15H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyHWLJDAJCEUYZHC-UHFFFAOYSA-N
MW435.59 g/mol
LogP6.56
Rot. Bonds4

About tert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate

tert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate (PubChem CID 18684930) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is tert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate
PubChem CID18684930
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Nametert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(NC3CCSCC3)nc2)c2ccccc12
InChIInChI=1S/C25H29N3O2S/c1-25(2,3)30-24(29)28-22-10-9-19(20-6-4-5-7-21(20)22)17-8-11-23(26-16-17)27-18-12-14-31-15-13-18/h4-11,16,18H,12-15H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyHWLJDAJCEUYZHC-UHFFFAOYSA-N
XLogP6.56
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(Ethylamino)-4-pyridinyl]-3-methylphenyl]-3-naphthalen-1-ylurea
CID 145989425
Tert-butyl N-[1-(6-aminoisoquinolin-1-yl)piperidin-4-yl]carbamate
CID 138048047
Tert-butyl 4-[[5-(2-fluoro-6-methylphenyl)-3-(methylamino)isoquinolin-7-yl]amino]piperidine-1-carboxylate
CID 156316833
Tert-butyl 4-[[3-amino-5-(2-fluoro-6-methylphenyl)isoquinolin-7-yl]amino]piperidine-1-carboxylate
CID 156317113
Tert-butyl 4-[[7-(2-fluoro-6-methylphenyl)-3-(methylamino)isoquinolin-5-yl]amino]piperidine-1-carboxylate
CID 156317402
Tert-butyl 4-[[7-(2-fluoro-6-methylphenyl)-3-(propan-2-ylamino)isoquinolin-5-yl]amino]piperidine-1-carboxylate
CID 169640090
2-(Naphthalen-2-ylcarbamoylmethylsulfanyl)-N-pyridin-2-yl-acetamide
CID 575555
S-[2-(isoquinolin-3-ylamino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one
CID 24876888
3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate
CID 10233504
5-(4-aminonaphthalen-1-yl)-N-(thian-4-yl)pyridin-2-amine
CID 12085279
5-(4-Amino-1-Naphthalenyl)-N-(tetrahydro-2h-pyran-4-yl)-2-pyridinamine
CID 12085280
5-(4-Amino-1-Naphthalenyl)-N-(1-methyl-4-piperidinyl)-2-pyridinamine
CID 12085281

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate (CID 18684930) is tert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(NC3CCSCC3)nc2)c2ccccc12.
What is the InChIKey of tert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate?
The InChIKey is HWLJDAJCEUYZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-25(2,3)30-24(29)28-22-10-9-19(20-6-4-5-7-21(20)22)17-8-11-23(26-16-17)27-18-12-14-31-15-13-18/h4-11,16,18H,12-15H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of tert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate?
tert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate has a molecular weight of 435.59 g/mol, XLogP of 6.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate is sourced from PubChem (CID 18684930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).