N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide

C18H25N3OS — CID 6594765

IUPACN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)nc2c1CCCC2
InChIInChI=1S/C18H25N3OS/c1-11-14-4-2-3-5-15(14)21-18(19-11)23-10-17(22)20-16-9-12-6-7-13(16)8-12/h12-13,16H,2-10H2,1H3,(H,20,22)/t12-,13+,16-/m0/s1
InChIKeyFOPICJTVZDWKQS-ZENOOKHLSA-N
MW331.49 g/mol
LogP3.06
Rot. Bonds4

About N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide (PubChem CID 6594765) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide
PubChem CID6594765
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)nc2c1CCCC2
InChIInChI=1S/C18H25N3OS/c1-11-14-4-2-3-5-15(14)21-18(19-11)23-10-17(22)20-16-9-12-6-7-13(16)8-12/h12-13,16H,2-10H2,1H3,(H,20,22)/t12-,13+,16-/m0/s1
InChIKeyFOPICJTVZDWKQS-ZENOOKHLSA-N
XLogP3.06
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide (CID 6594765) is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)nc2c1CCCC2.
What is the InChIKey of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide?
The InChIKey is FOPICJTVZDWKQS-ZENOOKHLSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-11-14-4-2-3-5-15(14)21-18(19-11)23-10-17(22)20-16-9-12-6-7-13(16)8-12/h12-13,16H,2-10H2,1H3,(H,20,22)/t12-,13+,16-/m0/s1.
What are the key properties of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide?
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide has a molecular weight of 331.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 6594765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).