tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate

C24H25Cl2N5O3S — CID 123749318

IUPACtert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2nc3c(Cl)c(Cl)sc3c(=O)n2Cc2ccccc2C#N)C1
InChIInChI=1S/C24H25Cl2N5O3S/c1-24(2,3)34-23(33)28-16-9-6-10-30(13-16)22-29-18-17(25)20(26)35-19(18)21(32)31(22)12-15-8-5-4-7-14(15)11-27/h4-5,7-8,16H,6,9-10,12-13H2,1-3H3,(H,28,33)
InChIKeyNGUBHSOXVMOSIF-UHFFFAOYSA-N
MW534.47 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate (PubChem CID 123749318) has the molecular formula C24H25Cl2N5O3S and a molecular weight of 534.47 g/mol. Its IUPAC name is tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
PubChem CID123749318
Molecular FormulaC24H25Cl2N5O3S
Molecular Weight534.47 g/mol
Exact Mass533.11
IUPAC Nametert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2nc3c(Cl)c(Cl)sc3c(=O)n2Cc2ccccc2C#N)C1
InChIInChI=1S/C24H25Cl2N5O3S/c1-24(2,3)34-23(33)28-16-9-6-10-30(13-16)22-29-18-17(25)20(26)35-19(18)21(32)31(22)12-15-8-5-4-7-14(15)11-27/h4-5,7-8,16H,6,9-10,12-13H2,1-3H3,(H,28,33)
InChIKeyNGUBHSOXVMOSIF-UHFFFAOYSA-N
XLogP5.18
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[(3S)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 162570347
tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate
CID 69201539
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 161330062
tert-butyl N-[1-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
CID 89179023
ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
CID 143054247
ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
CID 58874370
ethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid
CID 143054316
tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
CID 58874240
2-[[7-amino-2-(3-aminopiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78122322
3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 58874291
tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
CID 58874391
tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 141451941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate (CID 123749318) is tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(c2nc3c(Cl)c(Cl)sc3c(=O)n2Cc2ccccc2C#N)C1.
What is the InChIKey of tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate?
The InChIKey is NGUBHSOXVMOSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O3S/c1-24(2,3)34-23(33)28-16-9-6-10-30(13-16)22-29-18-17(25)20(26)35-19(18)21(32)31(22)12-15-8-5-4-7-14(15)11-27/h4-5,7-8,16H,6,9-10,12-13H2,1-3H3,(H,28,33).
What are the key properties of tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 534.47 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 123749318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).