tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate

C21H25N5O2S — CID 123841376

IUPACtert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate
SMILESCc1ccc2ncnc(NC3CCc4nc(NC(=O)OC(C)(C)C)sc4C3)c2c1
InChIInChI=1S/C21H25N5O2S/c1-12-5-7-15-14(9-12)18(23-11-22-15)24-13-6-8-16-17(10-13)29-19(25-16)26-20(27)28-21(2,3)4/h5,7,9,11,13H,6,8,10H2,1-4H3,(H,22,23,24)(H,25,26,27)
InChIKeyMKWCZJLFWPZULG-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.71
Rot. Bonds3

About tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate (PubChem CID 123841376) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate
PubChem CID123841376
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Nametert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate
SMILESCc1ccc2ncnc(NC3CCc4nc(NC(=O)OC(C)(C)C)sc4C3)c2c1
InChIInChI=1S/C21H25N5O2S/c1-12-5-7-15-14(9-12)18(23-11-22-15)24-13-6-8-16-17(10-13)29-19(25-16)26-20(27)28-21(2,3)4/h5,7,9,11,13H,6,8,10H2,1-4H3,(H,22,23,24)(H,25,26,27)
InChIKeyMKWCZJLFWPZULG-UHFFFAOYSA-N
XLogP4.71
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate (CID 123841376) is tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate is Cc1ccc2ncnc(NC3CCc4nc(NC(=O)OC(C)(C)C)sc4C3)c2c1.
What is the InChIKey of tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is MKWCZJLFWPZULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-12-5-7-15-14(9-12)18(23-11-22-15)24-13-6-8-16-17(10-13)29-19(25-16)26-20(27)28-21(2,3)4/h5,7,9,11,13H,6,8,10H2,1-4H3,(H,22,23,24)(H,25,26,27).
What are the key properties of tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 411.53 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 123841376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).