N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide

C18H27N3O2S — CID 95132058

IUPACN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide
SMILESCOCCN1CCCN(C(=O)N[C@H]2CCSc3ccccc32)CC1
InChIInChI=1S/C18H27N3O2S/c1-23-13-12-20-8-4-9-21(11-10-20)18(22)19-16-7-14-24-17-6-3-2-5-15(16)17/h2-3,5-6,16H,4,7-14H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyARYJCGWWNJBSPC-INIZCTEOSA-N
MW349.50 g/mol
LogP2.59
Rot. Bonds4

About N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide (PubChem CID 95132058) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide
PubChem CID95132058
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide
SMILESCOCCN1CCCN(C(=O)N[C@H]2CCSc3ccccc32)CC1
InChIInChI=1S/C18H27N3O2S/c1-23-13-12-20-8-4-9-21(11-10-20)18(22)19-16-7-14-24-17-6-3-2-5-15(16)17/h2-3,5-6,16H,4,7-14H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyARYJCGWWNJBSPC-INIZCTEOSA-N
XLogP2.59
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide
CID 94515105
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-N-(2-methoxyethyl)propanamide
CID 115711938
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
CID 51083571
3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea
CID 95133817
3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2R)-2-hydroxy-3-methoxypropyl]-1-methylurea
CID 95133818
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea
CID 94021234
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 104897534
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-iodobenzamide
CID 51173241
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2,5-dimethylthiophene-3-carboxamide
CID 8893170
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 39546539
4-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113104916
(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide (CID 95132058) is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide is COCCN1CCCN(C(=O)N[C@H]2CCSc3ccccc32)CC1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is ARYJCGWWNJBSPC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-23-13-12-20-8-4-9-21(11-10-20)18(22)19-16-7-14-24-17-6-3-2-5-15(16)17/h2-3,5-6,16H,4,7-14H2,1H3,(H,19,22)/t16-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide?
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methoxyethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 95132058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).