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]acetamide

C23H29N3OS — CID 46928474

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]acetamide
SMILESCC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C23H29N3OS/c1-14(27)24-22-25-19-12-18-16(11-21(19)28-22)10-20-17-4-2-3-7-23(17,18)8-9-26(20)13-15-5-6-15/h11-12,15,17,20H,2-10,13H2,1H3,(H,24,25,27)/t17-,20+,23+/m0/s1
InChIKeyJBJLFOBTINKHCK-XTQVGHSUSA-N
MW395.57 g/mol
LogP4.72
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]acetamide

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]acetamide (PubChem CID 46928474) has the molecular formula C23H29N3OS and a molecular weight of 395.57 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]acetamide.

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]acetamide
PubChem CID46928474
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
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]acetamide
SMILESCC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C23H29N3OS/c1-14(27)24-22-25-19-12-18-16(11-21(19)28-22)10-20-17-4-2-3-7-23(17,18)8-9-26(20)13-15-5-6-15/h11-12,15,17,20H,2-10,13H2,1H3,(H,24,25,27)/t17-,20+,23+/m0/s1
InChIKeyJBJLFOBTINKHCK-XTQVGHSUSA-N
XLogP4.72
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
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]acetamide 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]acetamide?
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]acetamide (CID 46928474) 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]acetamide.
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]acetamide?
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]acetamide is CC(=O)Nc1nc2cc3c(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]acetamide?
The InChIKey is JBJLFOBTINKHCK-XTQVGHSUSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-14(27)24-22-25-19-12-18-16(11-21(19)28-22)10-20-17-4-2-3-7-23(17,18)8-9-26(20)13-15-5-6-15/h11-12,15,17,20H,2-10,13H2,1H3,(H,24,25,27)/t17-,20+,23+/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]acetamide?
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]acetamide has a molecular weight of 395.57 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 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]acetamide is sourced from PubChem (CID 46928474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).