N-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen

C27H28FN5OS2 — CID 165406904

IUPACN-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen
SMILESCc1ccc(-c2cc3ncnc(N4CCCCC4)c3s2)cc1F.O=CNCc1ccc2scnc2c1.[H][H]
InChIInChI=1S/C18H18FN3S.C9H8N2OS.H2/c1-12-5-6-13(9-14(12)19)16-10-15-17(23-16)18(21-11-20-15)22-7-3-2-4-8-22;12-5-10-4-7-1-2-9-8(3-7)11-6-13-9;/h5-6,9-11H,2-4,7-8H2,1H3;1-3,5-6H,4H2,(H,10,12);1H
InChIKeyBAYLBMPPSUBVKE-UHFFFAOYSA-N
MW521.69 g/mol
LogP6.58
Rot. Bonds5

About N-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen

N-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen (PubChem CID 165406904) has the molecular formula C27H28FN5OS2 and a molecular weight of 521.69 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen
PubChem CID165406904
Molecular FormulaC27H28FN5OS2
Molecular Weight521.69 g/mol
Exact Mass521.17
IUPAC NameN-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen
SMILESCc1ccc(-c2cc3ncnc(N4CCCCC4)c3s2)cc1F.O=CNCc1ccc2scnc2c1.[H][H]
InChIInChI=1S/C18H18FN3S.C9H8N2OS.H2/c1-12-5-6-13(9-14(12)19)16-10-15-17(23-16)18(21-11-20-15)22-7-3-2-4-8-22;12-5-10-4-7-1-2-9-8(3-7)11-6-13-9;/h5-6,9-11H,2-4,7-8H2,1H3;1-3,5-6H,4H2,(H,10,12);1H
InChIKeyBAYLBMPPSUBVKE-UHFFFAOYSA-N
XLogP6.58
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzothiophen-5-ylmethyl)formamide;2-(3-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine;molecular hydrogen
CID 165406923
2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen
CID 165406663
2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen
CID 165406927
N-(1,3-benzothiazol-5-ylmethyl)-2-methyl-1-pyrrolidin-1-ylpropan-2-amine
CID 166269224
N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide
CID 17437422
N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640613
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-phenylthieno[3,2-d]pyrimidine
CID 44523935
6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 24607009
N-(1,3-benzothiazol-5-ylmethyl)-6-fluoroquinazolin-4-amine
CID 51037841
2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 53196498
4-chloro-6-(3,4-difluorophenyl)thieno[3,2-d]pyrimidine
CID 43332794
N-[(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]formamide
CID 143478647

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen?
The IUPAC name of N-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen (CID 165406904) is N-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen.
What is the SMILES notation for N-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen?
The canonical SMILES for N-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen is Cc1ccc(-c2cc3ncnc(N4CCCCC4)c3s2)cc1F.O=CNCc1ccc2scnc2c1.[H][H].
What is the InChIKey of N-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen?
The InChIKey is BAYLBMPPSUBVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3S.C9H8N2OS.H2/c1-12-5-6-13(9-14(12)19)16-10-15-17(23-16)18(21-11-20-15)22-7-3-2-4-8-22;12-5-10-4-7-1-2-9-8(3-7)11-6-13-9;/h5-6,9-11H,2-4,7-8H2,1H3;1-3,5-6H,4H2,(H,10,12);1H.
What are the key properties of N-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen?
N-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen has a molecular weight of 521.69 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-ylmethyl)formamide;6-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylthieno[3,2-d]pyrimidine;molecular hydrogen is sourced from PubChem (CID 165406904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).