N-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide

C24H31N3OS — CID 46928581

IUPACN-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C24H31N3OS/c1-15(28)26(2)23-25-20-13-19-17(12-22(20)29-23)11-21-18-5-3-4-8-24(18,19)9-10-27(21)14-16-6-7-16/h12-13,16,18,21H,3-11,14H2,1-2H3/t18-,21+,24+/m0/s1
InChIKeyGBATZJZSCXUUHJ-SNYIIPAISA-N
MW409.60 g/mol
LogP4.75
Rot. Bonds3

About N-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide

N-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide (PubChem CID 46928581) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is N-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide
PubChem CID46928581
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC NameN-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C24H31N3OS/c1-15(28)26(2)23-25-20-13-19-17(12-22(20)29-23)11-21-18-5-3-4-8-24(18,19)9-10-27(21)14-16-6-7-16/h12-13,16,18,21H,3-11,14H2,1-2H3/t18-,21+,24+/m0/s1
InChIKeyGBATZJZSCXUUHJ-SNYIIPAISA-N
XLogP4.75
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide?
The IUPAC name of N-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide (CID 46928581) is N-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide.
What is the SMILES notation for N-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide?
The canonical SMILES for N-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide is CC(=O)N(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1.
What is the InChIKey of N-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide?
The InChIKey is GBATZJZSCXUUHJ-SNYIIPAISA-N. The full InChI is InChI=1S/C24H31N3OS/c1-15(28)26(2)23-25-20-13-19-17(12-22(20)29-23)11-21-18-5-3-4-8-24(18,19)9-10-27(21)14-16-6-7-16/h12-13,16,18,21H,3-11,14H2,1-2H3/t18-,21+,24+/m0/s1.
What are the key properties of N-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide?
N-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide has a molecular weight of 409.60 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]-N-methylacetamide is sourced from PubChem (CID 46928581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).