tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate

C21H30N4O2S — CID 97007693

IUPACtert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(c2ncnc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C21H30N4O2S/c1-21(2,3)27-20(26)22-11-14-7-6-10-25(12-14)18-17-15-8-4-5-9-16(15)28-19(17)24-13-23-18/h13-14H,4-12H2,1-3H3,(H,22,26)/t14-/m0/s1
InChIKeyYSFBTFAQMKERQZ-AWEZNQCLSA-N
MW402.56 g/mol
LogP4.31
Rot. Bonds3

About tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate (PubChem CID 97007693) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
PubChem CID97007693
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Nametert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(c2ncnc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C21H30N4O2S/c1-21(2,3)27-20(26)22-11-14-7-6-10-25(12-14)18-17-15-8-4-5-9-16(15)28-19(17)24-13-23-18/h13-14H,4-12H2,1-3H3,(H,22,26)/t14-/m0/s1
InChIKeyYSFBTFAQMKERQZ-AWEZNQCLSA-N
XLogP4.31
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]acetamide
CID 133274961
[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]methanol
CID 17424305
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 9283177
tert-butyl N-[(1-furo[3,2-c]pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 84595915
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2576052
2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
CID 97075973
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate
CID 91646940
3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one
CID 30826197
tert-butyl N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 66805430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate (CID 97007693) is tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCN(c2ncnc3sc4c(c23)CCCC4)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate?
The InChIKey is YSFBTFAQMKERQZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-21(2,3)27-20(26)22-11-14-7-6-10-25(12-14)18-17-15-8-4-5-9-16(15)28-19(17)24-13-23-18/h13-14H,4-12H2,1-3H3,(H,22,26)/t14-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate has a molecular weight of 402.56 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97007693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).