N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide

C25H31N7OS — CID 53325112

IUPACN-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide
SMILESCCNc1nc2sc(-c3cccc([C@H](C)NC(=O)C4CCN(C)CC4)c3)nc2c2c1ncn2C
InChIInChI=1S/C25H31N7OS/c1-5-26-22-19-21(32(4)14-27-19)20-25(30-22)34-24(29-20)18-8-6-7-17(13-18)15(2)28-23(33)16-9-11-31(3)12-10-16/h6-8,13-16H,5,9-12H2,1-4H3,(H,26,30)(H,28,33)/t15-/m0/s1
InChIKeyPCINWVIVBPWHBQ-HNNXBMFYSA-N
MW477.64 g/mol
LogP4.20
Rot. Bonds6

About N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide

N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide (PubChem CID 53325112) has the molecular formula C25H31N7OS and a molecular weight of 477.64 g/mol. Its IUPAC name is N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide
PubChem CID53325112
Molecular FormulaC25H31N7OS
Molecular Weight477.64 g/mol
Exact Mass477.23
IUPAC NameN-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide
SMILESCCNc1nc2sc(-c3cccc([C@H](C)NC(=O)C4CCN(C)CC4)c3)nc2c2c1ncn2C
InChIInChI=1S/C25H31N7OS/c1-5-26-22-19-21(32(4)14-27-19)20-25(30-22)34-24(29-20)18-8-6-7-17(13-18)15(2)28-23(33)16-9-11-31(3)12-10-16/h6-8,13-16H,5,9-12H2,1-4H3,(H,26,30)(H,28,33)/t15-/m0/s1
InChIKeyPCINWVIVBPWHBQ-HNNXBMFYSA-N
XLogP4.20
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide (CID 53325112) is N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide is CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)C4CCN(C)CC4)c3)nc2c2c1ncn2C.
What is the InChIKey of N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is PCINWVIVBPWHBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H31N7OS/c1-5-26-22-19-21(32(4)14-27-19)20-25(30-22)34-24(29-20)18-8-6-7-17(13-18)15(2)28-23(33)16-9-11-31(3)12-10-16/h6-8,13-16H,5,9-12H2,1-4H3,(H,26,30)(H,28,33)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide?
N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 477.64 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 53325112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).