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-ethylacetamide

C25H33N3OS — CID 46928476

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-ethylacetamide
SMILESCCN(C(C)=O)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C25H33N3OS/c1-3-28(16(2)29)24-26-21-14-20-18(13-23(21)30-24)12-22-19-6-4-5-9-25(19,20)10-11-27(22)15-17-7-8-17/h13-14,17,19,22H,3-12,15H2,1-2H3/t19-,22+,25+/m0/s1
InChIKeyIIQBOCVWMALJKQ-UWUFEASWSA-N
MW423.63 g/mol
LogP5.14
Rot. Bonds4

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-ethylacetamide

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-ethylacetamide (PubChem CID 46928476) has the molecular formula C25H33N3OS and a molecular weight of 423.63 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-ethylacetamide.

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-ethylacetamide
PubChem CID46928476
Molecular FormulaC25H33N3OS
Molecular Weight423.63 g/mol
Exact Mass423.23
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-ethylacetamide
SMILESCCN(C(C)=O)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C25H33N3OS/c1-3-28(16(2)29)24-26-21-14-20-18(13-23(21)30-24)12-22-19-6-4-5-9-25(19,20)10-11-27(22)15-17-7-8-17/h13-14,17,19,22H,3-12,15H2,1-2H3/t19-,22+,25+/m0/s1
InChIKeyIIQBOCVWMALJKQ-UWUFEASWSA-N
XLogP5.14
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.63
LogP ≤ 55.14
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-ethylacetamide 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-ethylacetamide?
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-ethylacetamide (CID 46928476) 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-ethylacetamide.
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-ethylacetamide?
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-ethylacetamide is CCN(C(C)=O)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-ethylacetamide?
The InChIKey is IIQBOCVWMALJKQ-UWUFEASWSA-N. The full InChI is InChI=1S/C25H33N3OS/c1-3-28(16(2)29)24-26-21-14-20-18(13-23(21)30-24)12-22-19-6-4-5-9-25(19,20)10-11-27(22)15-17-7-8-17/h13-14,17,19,22H,3-12,15H2,1-2H3/t19-,22+,25+/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-ethylacetamide?
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-ethylacetamide has a molecular weight of 423.63 g/mol, XLogP of 5.14, 4 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-ethylacetamide is sourced from PubChem (CID 46928476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).