(1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine

C22H29N3OS — CID 51356294

IUPAC(1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1C[C@@H]1CCCO1
InChIInChI=1S/C22H29N3OS/c23-21-24-18-12-17-14(11-20(18)27-21)10-19-16-5-1-2-6-22(16,17)7-8-25(19)13-15-4-3-9-26-15/h11-12,15-16,19H,1-10,13H2,(H2,23,24)/t15-,16-,19+,22+/m0/s1
InChIKeyNSXJCOLJLZPHDA-MMQADKFZSA-N
MW383.56 g/mol
LogP4.12
Rot. Bonds2

About (1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine

(1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine (PubChem CID 51356294) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is (1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine.

Molecular Properties

Compound Name(1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
PubChem CID51356294
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name(1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1C[C@@H]1CCCO1
InChIInChI=1S/C22H29N3OS/c23-21-24-18-12-17-14(11-20(18)27-21)10-19-16-5-1-2-6-22(16,17)7-8-25(19)13-15-4-3-9-26-15/h11-12,15-16,19H,1-10,13H2,(H2,23,24)/t15-,16-,19+,22+/m0/s1
InChIKeyNSXJCOLJLZPHDA-MMQADKFZSA-N
XLogP4.12
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine?
The IUPAC name of (1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine (CID 51356294) is (1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine.
What is the SMILES notation for (1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine?
The canonical SMILES for (1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine is Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1C[C@@H]1CCCO1.
What is the InChIKey of (1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine?
The InChIKey is NSXJCOLJLZPHDA-MMQADKFZSA-N. The full InChI is InChI=1S/C22H29N3OS/c23-21-24-18-12-17-14(11-20(18)27-21)10-19-16-5-1-2-6-22(16,17)7-8-25(19)13-15-4-3-9-26-15/h11-12,15-16,19H,1-10,13H2,(H2,23,24)/t15-,16-,19+,22+/m0/s1.
What are the key properties of (1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine?
(1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine has a molecular weight of 383.56 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,13R)-20-[[(2S)-oxolan-2-yl]methyl]-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine is sourced from PubChem (CID 51356294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).